(4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H24O4 — CID 102190971

IUPAC(4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2C[C@@H](C(C)(O)CO)CC[C@]2(C)[C@@H](O)CC1=O
InChIInChI=1S/C15H24O4/c1-9-11-6-10(15(3,19)8-16)4-5-14(11,2)13(18)7-12(9)17/h10,13,16,18-19H,4-8H2,1-3H3/t10-,13-,14-,15?/m0/s1
InChIKeyVAKQBMJMZOMHDZ-WDZCSTINSA-N
MW268.35 g/mol
LogP1.19
Rot. Bonds2

About (4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 102190971) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID102190971
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2C[C@@H](C(C)(O)CO)CC[C@]2(C)[C@@H](O)CC1=O
InChIInChI=1S/C15H24O4/c1-9-11-6-10(15(3,19)8-16)4-5-14(11,2)13(18)7-12(9)17/h10,13,16,18-19H,4-8H2,1-3H3/t10-,13-,14-,15?/m0/s1
InChIKeyVAKQBMJMZOMHDZ-WDZCSTINSA-N
XLogP1.19
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,7R)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 57402130
7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 73195069
(1S,2S,4S)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol
CID 101151712
(1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 100915935
(1R,2R,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 10774556
4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 162859538
cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one
CID 101163519
diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate
CID 102575600
(4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 142265754
(3R,5R)-3-(1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 91884809
(3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 124524991
(4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 102271409

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 102190971) is (4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1=C2C[C@@H](C(C)(O)CO)CC[C@]2(C)[C@@H](O)CC1=O.
What is the InChIKey of (4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is VAKQBMJMZOMHDZ-WDZCSTINSA-N. The full InChI is InChI=1S/C15H24O4/c1-9-11-6-10(15(3,19)8-16)4-5-14(11,2)13(18)7-12(9)17/h10,13,16,18-19H,4-8H2,1-3H3/t10-,13-,14-,15?/m0/s1.
What are the key properties of (4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 268.35 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 102190971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).