(1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one

C20H32O2 — CID 23425776

IUPAC(1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one
SMILESC/C1=C\C[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC(=O)[C@H](C)/C=C\C1
InChIInChI=1S/C20H32O2/c1-14(2)20(22)12-11-19(5)10-9-15(3)7-6-8-16(4)17(21)13-18(19)20/h6,8-9,14,16,18,22H,7,10-13H2,1-5H3/b8-6-,15-9+/t16-,18+,19-,20+/m1/s1
InChIKeyAQENECCHXKWCKP-FQPXOIIOSA-N
MW304.47 g/mol
LogP4.68
Rot. Bonds1

About (1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one

(1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one (PubChem CID 23425776) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one.

Molecular Properties

Compound Name(1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one
PubChem CID23425776
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one
SMILESC/C1=C\C[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC(=O)[C@H](C)/C=C\C1
InChIInChI=1S/C20H32O2/c1-14(2)20(22)12-11-19(5)10-9-15(3)7-6-8-16(4)17(21)13-18(19)20/h6,8-9,14,16,18,22H,7,10-13H2,1-5H3/b8-6-,15-9+/t16-,18+,19-,20+/m1/s1
InChIKeyAQENECCHXKWCKP-FQPXOIIOSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one with MolForge

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Related Compounds

(1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one
CID 163107922
3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol
CID 74052674
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate
CID 162915261
[(3R,3aR,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
CID 7020449
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 2-aminobenzoate
CID 25154876
(3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate
CID 162888285
3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione
CID 72751066
1,5-dimethylcyclohepta-2,5-dien-1-ol
CID 143034749
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
CID 162848348
(3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one
CID 163090589
3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol
CID 162871416
(1S,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-ol
CID 70165116

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one?
The IUPAC name of (1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one (CID 23425776) is (1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one.
What is the SMILES notation for (1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one?
The canonical SMILES for (1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one is C/C1=C\C[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC(=O)[C@H](C)/C=C\C1.
What is the InChIKey of (1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one?
The InChIKey is AQENECCHXKWCKP-FQPXOIIOSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)20(22)12-11-19(5)10-9-15(3)7-6-8-16(4)17(21)13-18(19)20/h6,8-9,14,16,18,22H,7,10-13H2,1-5H3/b8-6-,15-9+/t16-,18+,19-,20+/m1/s1.
What are the key properties of (1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one?
(1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one has a molecular weight of 304.47 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one is sourced from PubChem (CID 23425776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).