(3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol

C20H32O2 — CID 23427248

IUPAC(3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol
SMILESC=C1CC[C@@H]2C(=C(C)C)CC[C@@]2(C)C[C@H](O)/C(C)=C\C[C@H]1O
InChIInChI=1S/C20H32O2/c1-13(2)16-10-11-20(5)12-19(22)15(4)7-9-18(21)14(3)6-8-17(16)20/h7,17-19,21-22H,3,6,8-12H2,1-2,4-5H3/b15-7-/t17-,18-,19+,20+/m1/s1
InChIKeyNIOCAVKAQAULTR-BBYQRLDHSA-N
MW304.47 g/mol
LogP4.54
Rot. Bonds

About (3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol

(3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol (PubChem CID 23427248) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol.

Molecular Properties

Compound Name(3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol
PubChem CID23427248
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol
SMILESC=C1CC[C@@H]2C(=C(C)C)CC[C@@]2(C)C[C@H](O)/C(C)=C\C[C@H]1O
InChIInChI=1S/C20H32O2/c1-13(2)16-10-11-20(5)12-19(22)15(4)7-9-18(21)14(3)6-8-17(16)20/h7,17-19,21-22H,3,6,8-12H2,1-2,4-5H3/b15-7-/t17-,18-,19+,20+/m1/s1
InChIKeyNIOCAVKAQAULTR-BBYQRLDHSA-N
XLogP4.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vetiverol
CID 101549
Camelliol C
CID 6476390
Sandalore
CID 103212
1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-ol
CID 66963592
Vetivenol
CID 3085365
2-Cyclohexen-1-ol, 2,6-dimethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 90092947
(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2,4-dimethylcyclohex-4-ene-1,3-diol
CID 44555479
(1R,3aS,7aR)-1-[(2R)-6-deuteriooxy-6-methylheptan-2-yl]-4-[(Z)-2-[(3S,5R)-3,5-dideuteriooxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroindene
CID 45484859
Physacoztomatin
CID 49799161
(1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol
CID 46211176
(3R,5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-ol
CID 50986101
Fusicocca-1,10(14)-diene-8beta,16-diol
CID 90657589

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol?
The IUPAC name of (3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol (CID 23427248) is (3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol.
What is the SMILES notation for (3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol?
The canonical SMILES for (3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol is C=C1CC[C@@H]2C(=C(C)C)CC[C@@]2(C)C[C@H](O)/C(C)=C\C[C@H]1O.
What is the InChIKey of (3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol?
The InChIKey is NIOCAVKAQAULTR-BBYQRLDHSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)16-10-11-20(5)12-19(22)15(4)7-9-18(21)14(3)6-8-17(16)20/h7,17-19,21-22H,3,6,8-12H2,1-2,4-5H3/b15-7-/t17-,18-,19+,20+/m1/s1.
What are the key properties of (3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol?
(3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol has a molecular weight of 304.47 g/mol, XLogP of 4.54, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6Z,9R,12aS)-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol is sourced from PubChem (CID 23427248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).