(3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol

C12H18O — CID 11116622

IUPAC(3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol
SMILESC=C1C[C@H]2C[C@@H]3CCC[C@@H]3[C@@]2(O)C1
InChIInChI=1S/C12H18O/c1-8-5-10-6-9-3-2-4-11(9)12(10,13)7-8/h9-11,13H,1-7H2/t9-,10-,11-,12+/m0/s1
InChIKeyZANGYGQHDSXMLN-FIQHERPVSA-N
MW178.27 g/mol
LogP2.50
Rot. Bonds

About (3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol

(3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol (PubChem CID 11116622) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol.

Molecular Properties

Compound Name(3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol
PubChem CID11116622
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol
SMILESC=C1C[C@H]2C[C@@H]3CCC[C@@H]3[C@@]2(O)C1
InChIInChI=1S/C12H18O/c1-8-5-10-6-9-3-2-4-11(9)12(10,13)7-8/h9-11,13H,1-7H2/t9-,10-,11-,12+/m0/s1
InChIKeyZANGYGQHDSXMLN-FIQHERPVSA-N
XLogP2.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol?
The IUPAC name of (3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol (CID 11116622) is (3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol.
What is the SMILES notation for (3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol?
The canonical SMILES for (3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol is C=C1C[C@H]2C[C@@H]3CCC[C@@H]3[C@@]2(O)C1.
What is the InChIKey of (3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol?
The InChIKey is ZANGYGQHDSXMLN-FIQHERPVSA-N. The full InChI is InChI=1S/C12H18O/c1-8-5-10-6-9-3-2-4-11(9)12(10,13)7-8/h9-11,13H,1-7H2/t9-,10-,11-,12+/m0/s1.
What are the key properties of (3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol?
(3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol has a molecular weight of 178.27 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,6aR,7aS)-5-methylidene-2,3,3a,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol is sourced from PubChem (CID 11116622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).