(3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one

C15H24O4 — CID 124524991

IUPAC(3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one
SMILESCC1=CC(=O)[C@H](O)[C@H](C)[C@]12CC[C@H]([C@@](C)(O)CO)C2
InChIInChI=1S/C15H24O4/c1-9-6-12(17)13(18)10(2)15(9)5-4-11(7-15)14(3,19)8-16/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3/t10-,11-,13+,14-,15-/m0/s1
InChIKeyDQOOWVDEQWNBKX-OPYWOCCESA-N
MW268.35 g/mol
LogP1.04
Rot. Bonds2

About (3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one

(3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one (PubChem CID 124524991) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one.

Molecular Properties

Compound Name(3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one
PubChem CID124524991
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one
SMILESCC1=CC(=O)[C@H](O)[C@H](C)[C@]12CC[C@H]([C@@](C)(O)CO)C2
InChIInChI=1S/C15H24O4/c1-9-6-12(17)13(18)10(2)15(9)5-4-11(7-15)14(3,19)8-16/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3/t10-,11-,13+,14-,15-/m0/s1
InChIKeyDQOOWVDEQWNBKX-OPYWOCCESA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5R)-3-(1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 91884809
(3R,5R,6R)-3-(2-hydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 162885101
(3S,5S,6S)-3-(2-hydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 10823738
(3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 163086852
(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
2-[(5R,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol
CID 15558515
2-[(6S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol
CID 5318052
(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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one?
The IUPAC name of (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) is (3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one.
What is the SMILES notation for (3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one?
The canonical SMILES for (3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one is CC1=CC(=O)[C@H](O)[C@H](C)[C@]12CC[C@H]([C@@](C)(O)CO)C2.
What is the InChIKey of (3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one?
The InChIKey is DQOOWVDEQWNBKX-OPYWOCCESA-N. The full InChI is InChI=1S/C15H24O4/c1-9-6-12(17)13(18)10(2)15(9)5-4-11(7-15)14(3,19)8-16/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3/t10-,11-,13+,14-,15-/m0/s1.
What are the key properties of (3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one?
(3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one has a molecular weight of 268.35 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one is sourced from PubChem (CID 124524991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).