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

C20H32O2 — CID 122206510

IUPAC(3S,3aR,4E,6S,8E,11Z,12aS)-3,8,12-trimethyl-5-propan-2-yl-2,3a,6,7,10,12a-hexahydro-1H-cyclopenta[11]annulene-3,6-diol
SMILESC/C1=C/C/C=C(\C)C[C@H](O)/C(C(C)C)=C/[C@@H]2[C@@H]1CC[C@]2(C)O
InChIInChI=1S/C20H32O2/c1-13(2)17-12-18-16(9-10-20(18,5)22)15(4)8-6-7-14(3)11-19(17)21/h7-8,12-13,16,18-19,21-22H,6,9-11H2,1-5H3/b14-7+,15-8-,17-12+/t16-,18-,19+,20+/m1/s1
InChIKeySYNNICIBDFFWIU-BGCDWYPQSA-N
MW304.47 g/mol
LogP4.39
Rot. Bonds1

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

(3S,3aR,4E,6S,8E,11Z,12aS)-3,8,12-trimethyl-5-propan-2-yl-2,3a,6,7,10,12a-hexahydro-1H-cyclopenta[11]annulene-3,6-diol (PubChem CID 122206510) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3S,3aR,4E,6S,8E,11Z,12aS)-3,8,12-trimethyl-5-propan-2-yl-2,3a,6,7,10,12a-hexahydro-1H-cyclopenta[11]annulene-3,6-diol.

Molecular Properties

Compound Name(3S,3aR,4E,6S,8E,11Z,12aS)-3,8,12-trimethyl-5-propan-2-yl-2,3a,6,7,10,12a-hexahydro-1H-cyclopenta[11]annulene-3,6-diol
PubChem CID122206510
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3S,3aR,4E,6S,8E,11Z,12aS)-3,8,12-trimethyl-5-propan-2-yl-2,3a,6,7,10,12a-hexahydro-1H-cyclopenta[11]annulene-3,6-diol
SMILESC/C1=C/C/C=C(\C)C[C@H](O)/C(C(C)C)=C/[C@@H]2[C@@H]1CC[C@]2(C)O
InChIInChI=1S/C20H32O2/c1-13(2)17-12-18-16(9-10-20(18,5)22)15(4)8-6-7-14(3)11-19(17)21/h7-8,12-13,16,18-19,21-22H,6,9-11H2,1-5H3/b14-7+,15-8-,17-12+/t16-,18-,19+,20+/m1/s1
InChIKeySYNNICIBDFFWIU-BGCDWYPQSA-N
XLogP4.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 72730573
(1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol
CID 10262917
1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol
CID 162973961
(1R,3aR,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 162899759
3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol
CID 75226749
(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 15934381
1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol
CID 162979364
(3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol
CID 162855353
1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-5,7,10-trien-1-ol
CID 74038966
2,6,12-trimethyl-9-propan-2-ylbicyclo[9.2.1]tetradeca-2,5,9-trien-12-ol
CID 163018172
(1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol
CID 14138011
(1S,4S,4aR,7R,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,7-diol
CID 44566715

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4E,6S,8E,11Z,12aS)-3,8,12-trimethyl-5-propan-2-yl-2,3a,6,7,10,12a-hexahydro-1H-cyclopenta[11]annulene-3,6-diol?
The IUPAC name of (3S,3aR,4E,6S,8E,11Z,12aS)-3,8,12-trimethyl-5-propan-2-yl-2,3a,6,7,10,12a-hexahydro-1H-cyclopenta[11]annulene-3,6-diol (CID 122206510) is (3S,3aR,4E,6S,8E,11Z,12aS)-3,8,12-trimethyl-5-propan-2-yl-2,3a,6,7,10,12a-hexahydro-1H-cyclopenta[11]annulene-3,6-diol.
What is the SMILES notation for (3S,3aR,4E,6S,8E,11Z,12aS)-3,8,12-trimethyl-5-propan-2-yl-2,3a,6,7,10,12a-hexahydro-1H-cyclopenta[11]annulene-3,6-diol?
The canonical SMILES for (3S,3aR,4E,6S,8E,11Z,12aS)-3,8,12-trimethyl-5-propan-2-yl-2,3a,6,7,10,12a-hexahydro-1H-cyclopenta[11]annulene-3,6-diol is C/C1=C/C/C=C(\C)C[C@H](O)/C(C(C)C)=C/[C@@H]2[C@@H]1CC[C@]2(C)O.
What is the InChIKey of (3S,3aR,4E,6S,8E,11Z,12aS)-3,8,12-trimethyl-5-propan-2-yl-2,3a,6,7,10,12a-hexahydro-1H-cyclopenta[11]annulene-3,6-diol?
The InChIKey is SYNNICIBDFFWIU-BGCDWYPQSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)17-12-18-16(9-10-20(18,5)22)15(4)8-6-7-14(3)11-19(17)21/h7-8,12-13,16,18-19,21-22H,6,9-11H2,1-5H3/b14-7+,15-8-,17-12+/t16-,18-,19+,20+/m1/s1.
What are the key properties of (3S,3aR,4E,6S,8E,11Z,12aS)-3,8,12-trimethyl-5-propan-2-yl-2,3a,6,7,10,12a-hexahydro-1H-cyclopenta[11]annulene-3,6-diol?
(3S,3aR,4E,6S,8E,11Z,12aS)-3,8,12-trimethyl-5-propan-2-yl-2,3a,6,7,10,12a-hexahydro-1H-cyclopenta[11]annulene-3,6-diol has a molecular weight of 304.47 g/mol, XLogP of 4.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4E,6S,8E,11Z,12aS)-3,8,12-trimethyl-5-propan-2-yl-2,3a,6,7,10,12a-hexahydro-1H-cyclopenta[11]annulene-3,6-diol is sourced from PubChem (CID 122206510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).