(1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one

C14H20O4 — CID 139585816

IUPAC(1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one
SMILESCC1(C)[C@H](O)CC(=O)[C@@H]2[C@@H]3C(=CC[C@H]21)CO[C@@H]3O
InChIInChI=1S/C14H20O4/c1-14(2)8-4-3-7-6-18-13(17)11(7)12(8)9(15)5-10(14)16/h3,8,10-13,16-17H,4-6H2,1-2H3/t8-,10-,11+,12-,13+/m1/s1
InChIKeyQWJVXAZUVABFEO-ZMHPAJMFSA-N
MW252.31 g/mol
LogP0.87
Rot. Bonds

About (1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one

(1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one (PubChem CID 139585816) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one.

Molecular Properties

Compound Name(1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one
PubChem CID139585816
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one
SMILESCC1(C)[C@H](O)CC(=O)[C@@H]2[C@@H]3C(=CC[C@H]21)CO[C@@H]3O
InChIInChI=1S/C14H20O4/c1-14(2)8-4-3-7-6-18-13(17)11(7)12(8)9(15)5-10(14)16/h3,8,10-13,16-17H,4-6H2,1-2H3/t8-,10-,11+,12-,13+/m1/s1
InChIKeyQWJVXAZUVABFEO-ZMHPAJMFSA-N
XLogP0.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one?
The IUPAC name of (1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one (CID 139585816) is (1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one.
What is the SMILES notation for (1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one?
The canonical SMILES for (1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one is CC1(C)[C@H](O)CC(=O)[C@@H]2[C@@H]3C(=CC[C@H]21)CO[C@@H]3O.
What is the InChIKey of (1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one?
The InChIKey is QWJVXAZUVABFEO-ZMHPAJMFSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2)8-4-3-7-6-18-13(17)11(7)12(8)9(15)5-10(14)16/h3,8,10-13,16-17H,4-6H2,1-2H3/t8-,10-,11+,12-,13+/m1/s1.
What are the key properties of (1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one?
(1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one has a molecular weight of 252.31 g/mol, XLogP of 0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one is sourced from PubChem (CID 139585816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).