(3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione

C15H20O4 — CID 97046227

IUPAC(3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
SMILESCC1=C2[C@@H]3OC(=O)[C@@H](C)[C@H]3[C@H](O)C[C@]2(C)C(=O)CC1
InChIInChI=1S/C15H20O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h8-9,11,13,16H,4-6H2,1-3H3/t8-,9+,11-,13+,15+/m0/s1
InChIKeyBRHPJALTKULBGH-YUNJCABUSA-N
MW264.32 g/mol
LogP1.61
Rot. Bonds

About (3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione

(3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione (PubChem CID 97046227) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
PubChem CID97046227
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
SMILESCC1=C2[C@@H]3OC(=O)[C@@H](C)[C@H]3[C@H](O)C[C@]2(C)C(=O)CC1
InChIInChI=1S/C15H20O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h8-9,11,13,16H,4-6H2,1-3H3/t8-,9+,11-,13+,15+/m0/s1
InChIKeyBRHPJALTKULBGH-YUNJCABUSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,3aS,5aR,9bR)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 23265302
(3R,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 14413705
4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 621620
6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 3807142
(3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 15720108
5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one
CID 162878701
(3S,3aR,4S,6R,9bR)-4,6-dihydroxy-3,6-dimethyl-9-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 10515893
(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione
CID 44631963
(3S,3aR,4S,6S,7S,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 131883150
3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 14486963
(3S,3aR,4S,5aR,6R,9aR,9bR)-4,6-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 163187580
6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 14162546

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione?
The IUPAC name of (3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione (CID 97046227) is (3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione.
What is the SMILES notation for (3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione?
The canonical SMILES for (3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione is CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@H]3[C@H](O)C[C@]2(C)C(=O)CC1.
What is the InChIKey of (3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione?
The InChIKey is BRHPJALTKULBGH-YUNJCABUSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h8-9,11,13,16H,4-6H2,1-3H3/t8-,9+,11-,13+,15+/m0/s1.
What are the key properties of (3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione?
(3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione has a molecular weight of 264.32 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione is sourced from PubChem (CID 97046227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).