[(1R,4Ar,8S,8Ar)-8-Hydroxy-7-Methoxy-8A-(Methoxymethyl)-2-Methyl-5-Oxo-1,4,4A,5,8,8A-Hexahydro-1-Naphthalenyl]Acetic Acid

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Properties Simple | Detailed

Formula C16H22O6
IUPAC Name 2-[(1r,4ar,8s,8ar)-8-hydroxy-7-methoxy-8a-(methoxymethyl)-2-methyl-5-oxo-1,4,4a,8-tetrahydronaphthalen-1-yl]acetic acid
Molecular Mass 310.342 g·mol−1
Heat of Formation -1035.0 ± 16.7 kJ·mol−1
Dipole Moment 2.80 ± 1.08 D
Volume 362.52 Å 3
Surface Area 299.63 Å 2
HOMO Energy -9.54 ± 0.55 eV
LUMO Energy -0.17 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(1r,4ar,8s,8ar)-8-hydroxy-5-keto-7-methoxy-8a-(methoxymethyl)-2-methyl-1,4,4a,8-tetrahydronaphthalen-1-yl]acetic acid
  • 2-[(1r,4ar,8s,8ar)-8-hydroxy-7-methoxy-8a-(methoxymethyl)-2-methyl-5-oxo-1,4,4a,8-tetrahydronaphthalen-1-yl]acetic acid
  • 2-[(1r,4ar,8s,8ar)-8-hydroxy-7-methoxy-8a-(methoxymethyl)-2-methyl-5-oxo-1,4,4a,8-tetrahydronaphthalen-1-yl]ethanoic acid
CAS Number(s)
  • 104199-20-4
InChIKey LGJXBLLAGXPSPK-TZCMFKBTSA-N
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