(5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one

C15H22O4 — CID 3035762

IUPAC(5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
SMILESC[C@]12CCC[C@@](C)(O)[C@@H]1[C@H]1OC(=O)C(CO)=C1CC2
InChIInChI=1S/C15H22O4/c1-14-5-3-6-15(2,18)12(14)11-9(4-7-14)10(8-16)13(17)19-11/h11-12,16,18H,3-8H2,1-2H3/t11-,12+,14+,15+/m0/s1
InChIKeyVHSOLPPARHTCAY-CTHBEMJXSA-N
MW266.34 g/mol
LogP1.55
Rot. Bonds1

About (5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one

(5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one (PubChem CID 3035762) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
PubChem CID3035762
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
SMILESC[C@]12CCC[C@@](C)(O)[C@@H]1[C@H]1OC(=O)C(CO)=C1CC2
InChIInChI=1S/C15H22O4/c1-14-5-3-6-15(2,18)12(14)11-9(4-7-14)10(8-16)13(17)19-11/h11-12,16,18H,3-8H2,1-2H3/t11-,12+,14+,15+/m0/s1
InChIKeyVHSOLPPARHTCAY-CTHBEMJXSA-N
XLogP1.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one (CID 3035762) is (5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one is C[C@]12CCC[C@@](C)(O)[C@@H]1[C@H]1OC(=O)C(CO)=C1CC2.
What is the InChIKey of (5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one?
The InChIKey is VHSOLPPARHTCAY-CTHBEMJXSA-N. The full InChI is InChI=1S/C15H22O4/c1-14-5-3-6-15(2,18)12(14)11-9(4-7-14)10(8-16)13(17)19-11/h11-12,16,18H,3-8H2,1-2H3/t11-,12+,14+,15+/m0/s1.
What are the key properties of (5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one?
(5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9R,9aS,9bR)-9-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 3035762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).