(3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one

C15H22O4 — CID 11521835

IUPAC(3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one
SMILESCC1(C)C[C@@H]2CC3=CC(=O)[C@@](O)(CO)[C@@]3(C)[C@@H]2[C@H]1O
InChIInChI=1S/C15H22O4/c1-13(2)6-8-4-9-5-10(17)15(19,7-16)14(9,3)11(8)12(13)18/h5,8,11-12,16,18-19H,4,6-7H2,1-3H3/t8-,11-,12+,14+,15-/m0/s1
InChIKeyBWDRVAKXNVFADI-VOUTZNEASA-N
MW266.34 g/mol
LogP0.65
Rot. Bonds1

About (3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one

(3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one (PubChem CID 11521835) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one
PubChem CID11521835
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one
SMILESCC1(C)C[C@@H]2CC3=CC(=O)[C@@](O)(CO)[C@@]3(C)[C@@H]2[C@H]1O
InChIInChI=1S/C15H22O4/c1-13(2)6-8-4-9-5-10(17)15(19,7-16)14(9,3)11(8)12(13)18/h5,8,11-12,16,18-19H,4,6-7H2,1-3H3/t8-,11-,12+,14+,15-/m0/s1
InChIKeyBWDRVAKXNVFADI-VOUTZNEASA-N
XLogP0.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one with MolForge

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(1R)-11-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(2-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-en-8-one
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11-Hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(2-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-en-8-one
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(1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one
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(3R,3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethylspiro[4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-3,2'-oxirane]-2-one
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(3aS,3bR,4R,6aS,7S)-4,7-dihydroxy-3a,5,5-trimethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one?
The IUPAC name of (3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one (CID 11521835) is (3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one?
The canonical SMILES for (3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one is CC1(C)C[C@@H]2CC3=CC(=O)[C@@](O)(CO)[C@@]3(C)[C@@H]2[C@H]1O.
What is the InChIKey of (3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one?
The InChIKey is BWDRVAKXNVFADI-VOUTZNEASA-N. The full InChI is InChI=1S/C15H22O4/c1-13(2)6-8-4-9-5-10(17)15(19,7-16)14(9,3)11(8)12(13)18/h5,8,11-12,16,18-19H,4,6-7H2,1-3H3/t8-,11-,12+,14+,15-/m0/s1.
What are the key properties of (3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one?
(3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one has a molecular weight of 266.34 g/mol, XLogP of 0.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one is sourced from PubChem (CID 11521835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).