(3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol

C10H16O — CID 130977949

IUPAC(3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol
SMILESC=C1C[C@H]2CCC[C@H](O)[C@H]2C1
InChIInChI=1S/C10H16O/c1-7-5-8-3-2-4-10(11)9(8)6-7/h8-11H,1-6H2/t8-,9+,10+/m1/s1
InChIKeyPPLGREKTZFJGCV-UTLUCORTSA-N
MW152.24 g/mol
LogP2.11
Rot. Bonds

About (3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol

(3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol (PubChem CID 130977949) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol
PubChem CID130977949
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol
SMILESC=C1C[C@H]2CCC[C@H](O)[C@H]2C1
InChIInChI=1S/C10H16O/c1-7-5-8-3-2-4-10(11)9(8)6-7/h8-11H,1-6H2/t8-,9+,10+/m1/s1
InChIKeyPPLGREKTZFJGCV-UTLUCORTSA-N
XLogP2.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol?
The IUPAC name of (3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol (CID 130977949) is (3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol?
The canonical SMILES for (3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol is C=C1C[C@H]2CCC[C@H](O)[C@H]2C1.
What is the InChIKey of (3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol?
The InChIKey is PPLGREKTZFJGCV-UTLUCORTSA-N. The full InChI is InChI=1S/C10H16O/c1-7-5-8-3-2-4-10(11)9(8)6-7/h8-11H,1-6H2/t8-,9+,10+/m1/s1.
What are the key properties of (3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol?
(3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol has a molecular weight of 152.24 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2-methylidene-1,3,3a,4,5,6,7,7a-octahydroinden-4-ol is sourced from PubChem (CID 130977949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).