(3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one

C14H20O3 — CID 102160588

IUPAC(3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one
SMILESC=C1C[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12
InChIInChI=1S/C14H20O3/c1-7-6-10(15)14(3)5-4-9-8(2)13(16)17-12(9)11(7)14/h8-12,15H,1,4-6H2,2-3H3/t8-,9+,10-,11-,12+,14+/m1/s1
InChIKeyXVIOYKZTOANCOQ-CGHQTKRJSA-N
MW236.31 g/mol
LogP1.90
Rot. Bonds

About (3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one

(3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one (PubChem CID 102160588) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one
PubChem CID102160588
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one
SMILESC=C1C[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12
InChIInChI=1S/C14H20O3/c1-7-6-10(15)14(3)5-4-9-8(2)13(16)17-12(9)11(7)14/h8-12,15H,1,4-6H2,2-3H3/t8-,9+,10-,11-,12+,14+/m1/s1
InChIKeyXVIOYKZTOANCOQ-CGHQTKRJSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one?
The IUPAC name of (3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one (CID 102160588) is (3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one?
The canonical SMILES for (3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one is C=C1C[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12.
What is the InChIKey of (3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one?
The InChIKey is XVIOYKZTOANCOQ-CGHQTKRJSA-N. The full InChI is InChI=1S/C14H20O3/c1-7-6-10(15)14(3)5-4-9-8(2)13(16)17-12(9)11(7)14/h8-12,15H,1,4-6H2,2-3H3/t8-,9+,10-,11-,12+,14+/m1/s1.
What are the key properties of (3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one?
(3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aR,6R,8aS,8bS)-6-hydroxy-3,5a-dimethyl-8-methylidene-3,3a,4,5,6,7,8a,8b-octahydrocyclopenta[g][1]benzofuran-2-one is sourced from PubChem (CID 102160588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).