(3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one

C14H20O3 — CID 11608364

IUPAC(3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
SMILESC[C@@]1(O)CC[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@]32C)C1
InChIInChI=1S/C14H20O3/c1-13(16)6-5-11-9(7-13)3-4-10-8-17-12(15)14(10,11)2/h3-4,9-11,16H,5-8H2,1-2H3/t9-,10+,11-,13+,14-/m0/s1
InChIKeyJCMJPNFASWCMBZ-CDCRFNPESA-N
MW236.31 g/mol
LogP1.90
Rot. Bonds

About (3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one

(3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one (PubChem CID 11608364) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
PubChem CID11608364
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
SMILESC[C@@]1(O)CC[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@]32C)C1
InChIInChI=1S/C14H20O3/c1-13(16)6-5-11-9(7-13)3-4-10-8-17-12(15)14(10,11)2/h3-4,9-11,16H,5-8H2,1-2H3/t9-,10+,11-,13+,14-/m0/s1
InChIKeyJCMJPNFASWCMBZ-CDCRFNPESA-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'}

Analyze (3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The IUPAC name of (3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one (CID 11608364) is (3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one.
What is the SMILES notation for (3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The canonical SMILES for (3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one is C[C@@]1(O)CC[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@@]32C)C1.
What is the InChIKey of (3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The InChIKey is JCMJPNFASWCMBZ-CDCRFNPESA-N. The full InChI is InChI=1S/C14H20O3/c1-13(16)6-5-11-9(7-13)3-4-10-8-17-12(15)14(10,11)2/h3-4,9-11,16H,5-8H2,1-2H3/t9-,10+,11-,13+,14-/m0/s1.
What are the key properties of (3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one?
(3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-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 (3aS,5aR,7R,9aS,9bR)-7-hydroxy-7,9b-dimethyl-3a,5a,6,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one is sourced from PubChem (CID 11608364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).