(5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one

C15H20O3 — CID 636559

IUPAC(5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
SMILESC=C1[C@@H](C)CC[C@@]2(C)[C@H]1CC=C1C(=O)OC[C@@]12O
InChIInChI=1S/C15H20O3/c1-9-6-7-14(3)11(10(9)2)4-5-12-13(16)18-8-15(12,14)17/h5,9,11,17H,2,4,6-8H2,1,3H3/t9-,11-,14-,15+/m0/s1
InChIKeyOUBGLUCJLDERNN-LHAJWOIZSA-N
MW248.32 g/mol
LogP2.21
Rot. Bonds

About (5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one

(5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one (PubChem CID 636559) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
PubChem CID636559
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
SMILESC=C1[C@@H](C)CC[C@@]2(C)[C@H]1CC=C1C(=O)OC[C@@]12O
InChIInChI=1S/C15H20O3/c1-9-6-7-14(3)11(10(9)2)4-5-12-13(16)18-8-15(12,14)17/h5,9,11,17H,2,4,6-8H2,1,3H3/t9-,11-,14-,15+/m0/s1
InChIKeyOUBGLUCJLDERNN-LHAJWOIZSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.21
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 (5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
The IUPAC name of (5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one (CID 636559) is (5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one.
What is the SMILES notation for (5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
The canonical SMILES for (5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one is C=C1[C@@H](C)CC[C@@]2(C)[C@H]1CC=C1C(=O)OC[C@@]12O.
What is the InChIKey of (5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
The InChIKey is OUBGLUCJLDERNN-LHAJWOIZSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-6-7-14(3)11(10(9)2)4-5-12-13(16)18-8-15(12,14)17/h5,9,11,17H,2,4,6-8H2,1,3H3/t9-,11-,14-,15+/m0/s1.
What are the key properties of (5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one?
(5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one has a molecular weight of 248.32 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S,9aS,9bS)-9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one is sourced from PubChem (CID 636559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).