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

C14H22O — CID 163108170

IUPAC(3aS,3bS,5S,6aR,7aS)-3,3-dimethyl-4-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-ol
SMILESC=C1[C@H]2[C@H](C[C@@H]3CCC(C)(C)[C@@H]32)C[C@@H]1O
InChIInChI=1S/C14H22O/c1-8-11(15)7-10-6-9-4-5-14(2,3)13(9)12(8)10/h9-13,15H,1,4-7H2,2-3H3/t9-,10+,11-,12-,13-/m0/s1
InChIKeyDDVRHYHRLLWKCP-PPCPHDFISA-N
MW206.33 g/mol
LogP3.00
Rot. Bonds

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

(3aS,3bS,5S,6aR,7aS)-3,3-dimethyl-4-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-ol (PubChem CID 163108170) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (3aS,3bS,5S,6aR,7aS)-3,3-dimethyl-4-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-ol.

Molecular Properties

Compound Name(3aS,3bS,5S,6aR,7aS)-3,3-dimethyl-4-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-ol
PubChem CID163108170
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(3aS,3bS,5S,6aR,7aS)-3,3-dimethyl-4-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-ol
SMILESC=C1[C@H]2[C@H](C[C@@H]3CCC(C)(C)[C@@H]32)C[C@@H]1O
InChIInChI=1S/C14H22O/c1-8-11(15)7-10-6-9-4-5-14(2,3)13(9)12(8)10/h9-13,15H,1,4-7H2,2-3H3/t9-,10+,11-,12-,13-/m0/s1
InChIKeyDDVRHYHRLLWKCP-PPCPHDFISA-N
XLogP3.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5S,6aR,7aS)-3,3-dimethyl-4-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-ol?
The IUPAC name of (3aS,3bS,5S,6aR,7aS)-3,3-dimethyl-4-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-ol (CID 163108170) is (3aS,3bS,5S,6aR,7aS)-3,3-dimethyl-4-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-ol.
What is the SMILES notation for (3aS,3bS,5S,6aR,7aS)-3,3-dimethyl-4-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-ol?
The canonical SMILES for (3aS,3bS,5S,6aR,7aS)-3,3-dimethyl-4-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-ol is C=C1[C@H]2[C@H](C[C@@H]3CCC(C)(C)[C@@H]32)C[C@@H]1O.
What is the InChIKey of (3aS,3bS,5S,6aR,7aS)-3,3-dimethyl-4-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-ol?
The InChIKey is DDVRHYHRLLWKCP-PPCPHDFISA-N. The full InChI is InChI=1S/C14H22O/c1-8-11(15)7-10-6-9-4-5-14(2,3)13(9)12(8)10/h9-13,15H,1,4-7H2,2-3H3/t9-,10+,11-,12-,13-/m0/s1.
What are the key properties of (3aS,3bS,5S,6aR,7aS)-3,3-dimethyl-4-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-ol?
(3aS,3bS,5S,6aR,7aS)-3,3-dimethyl-4-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-ol has a molecular weight of 206.33 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5S,6aR,7aS)-3,3-dimethyl-4-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-ol is sourced from PubChem (CID 163108170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).