(3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene

C14H16O — CID 102119851

IUPAC(3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene
SMILESCC1(C)C=C[C@@H]2c3ccccc3CO[C@@H]21
InChIInChI=1S/C14H16O/c1-14(2)8-7-12-11-6-4-3-5-10(11)9-15-13(12)14/h3-8,12-13H,9H2,1-2H3/t12-,13+/m1/s1
InChIKeyWRVKLIPOTGUPOL-OLZOCXBDSA-N
MW200.28 g/mol
LogP3.27
Rot. Bonds

About (3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene

(3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene (PubChem CID 102119851) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene.

Molecular Properties

Compound Name(3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene
PubChem CID102119851
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene
SMILESCC1(C)C=C[C@@H]2c3ccccc3CO[C@@H]21
InChIInChI=1S/C14H16O/c1-14(2)8-7-12-11-6-4-3-5-10(11)9-15-13(12)14/h3-8,12-13H,9H2,1-2H3/t12-,13+/m1/s1
InChIKeyWRVKLIPOTGUPOL-OLZOCXBDSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
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,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene?
The IUPAC name of (3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene (CID 102119851) is (3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene.
What is the SMILES notation for (3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene?
The canonical SMILES for (3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene is CC1(C)C=C[C@@H]2c3ccccc3CO[C@@H]21.
What is the InChIKey of (3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene?
The InChIKey is WRVKLIPOTGUPOL-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H16O/c1-14(2)8-7-12-11-6-4-3-5-10(11)9-15-13(12)14/h3-8,12-13H,9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene?
(3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene has a molecular weight of 200.28 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-3,3-dimethyl-5,9b-dihydro-3aH-cyclopenta[c]isochromene is sourced from PubChem (CID 102119851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).