(3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one

C15H20O3 — CID 163106300

IUPAC(3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one
SMILESCC1=C[C@@H]2C3=C(C)CO[C@@]3(O)C[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H20O3/c1-8-4-12-11(5-13(8)16)9(2)6-15(17)14(12)10(3)7-18-15/h4,9,11-12,17H,5-7H2,1-3H3/t9-,11+,12-,15-/m0/s1
InChIKeyVJBQCSGCEZXSOB-LIBKGXAOSA-N
MW248.32 g/mol
LogP2.21
Rot. Bonds

About (3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one

(3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one (PubChem CID 163106300) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one.

Molecular Properties

Compound Name(3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one
PubChem CID163106300
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one
SMILESCC1=C[C@@H]2C3=C(C)CO[C@@]3(O)C[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H20O3/c1-8-4-12-11(5-13(8)16)9(2)6-15(17)14(12)10(3)7-18-15/h4,9,11-12,17H,5-7H2,1-3H3/t9-,11+,12-,15-/m0/s1
InChIKeyVJBQCSGCEZXSOB-LIBKGXAOSA-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'}

Analyze (3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one with MolForge

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Related Compounds

(4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one
CID 25016669
(4aR,8R,8aS)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
CID 91885218
(4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
CID 154790428
2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one
CID 170072121
4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
CID 102194316
(4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
CID 129317124
(4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
CID 91747338
(2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 10514837
(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 14379179
(4R,5S)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 91747382
6-methyl-1,2,3,3a,4,7a-hexahydroindol-5-one
CID 123657299
(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 139586018

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one?
The IUPAC name of (3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one (CID 163106300) is (3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one.
What is the SMILES notation for (3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one?
The canonical SMILES for (3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one is CC1=C[C@@H]2C3=C(C)CO[C@@]3(O)C[C@H](C)[C@H]2CC1=O.
What is the InChIKey of (3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one?
The InChIKey is VJBQCSGCEZXSOB-LIBKGXAOSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-12-11(5-13(8)16)9(2)6-15(17)14(12)10(3)7-18-15/h4,9,11-12,17H,5-7H2,1-3H3/t9-,11+,12-,15-/m0/s1.
What are the key properties of (3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one?
(3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-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 (3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one is sourced from PubChem (CID 163106300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).