(3S,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol

C20H32O2 — CID 162967070

IUPAC(3S,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol
SMILESC=C1CCC=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/h7,12-13,16,18-19,21-22H,4,6,8-11H2,1-3,5H3/b14-7?,17-12-/t16-,18-,19-,20-/m0/s1
InChIKeyYMOPJGVZPYEQEV-XGMIHEJNSA-N
MW304.47 g/mol
LogP4.39
Rot. Bonds1

About (3S,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol

(3S,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol (PubChem CID 162967070) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3S,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol.

Molecular Properties

Compound Name(3S,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol
PubChem CID162967070
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3S,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol
SMILESC=C1CCC=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/h7,12-13,16,18-19,21-22H,4,6,8-11H2,1-3,5H3/b14-7?,17-12-/t16-,18-,19-,20-/m0/s1
InChIKeyYMOPJGVZPYEQEV-XGMIHEJNSA-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,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol?
The IUPAC name of (3S,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol (CID 162967070) is (3S,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol.
What is the SMILES notation for (3S,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol?
The canonical SMILES for (3S,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol is C=C1CCC=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,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol?
The InChIKey is YMOPJGVZPYEQEV-XGMIHEJNSA-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/h7,12-13,16,18-19,21-22H,4,6,8-11H2,1-3,5H3/b14-7?,17-12-/t16-,18-,19-,20-/m0/s1.
What are the key properties of (3S,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol?
(3S,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[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,3aS,4Z,6S,12aR)-3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol is sourced from PubChem (CID 162967070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).