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

C15H22O2 — CID 101316743

IUPAC(3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@H]2C=C3CCC[C@H](C)[C@@]3(C)C[C@H]21
InChIInChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h7,9-10,12-13H,4-6,8H2,1-3H3/t9-,10-,12-,13-,15+/m0/s1
InChIKeyRQEWSAVTNKKKGY-KVUDVHCYSA-N
MW234.34 g/mol
LogP3.32
Rot. Bonds

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

(3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 101316743) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID101316743
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@H]2C=C3CCC[C@H](C)[C@@]3(C)C[C@H]21
InChIInChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h7,9-10,12-13H,4-6,8H2,1-3H3/t9-,10-,12-,13-,15+/m0/s1
InChIKeyRQEWSAVTNKKKGY-KVUDVHCYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 221071
(+)-Alantolactone
CID 72724
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CID 6427076
Bohlmann K2631
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Momilactone A
CID 162644
Wine lactone
CID 10820954
3-Oxo-7,15-pimaradien-19,6-olide
CID 18336661
(2S,5S,6S,9S)-5,9,13-trimethyl-3-oxatricyclo[7.4.0.0<2,6>]trideca-1(13),10-die ne-4,12-dione
CID 16682405
Nagilactone F
CID 181498
Drimenin
CID 442202
5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 3575
Cinnamolide
CID 12303261

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 101316743) is (3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@@H]1C(=O)O[C@H]2C=C3CCC[C@H](C)[C@@]3(C)C[C@H]21.
What is the InChIKey of (3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is RQEWSAVTNKKKGY-KVUDVHCYSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h7,9-10,12-13H,4-6,8H2,1-3H3/t9-,10-,12-,13-,15+/m0/s1.
What are the key properties of (3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4aR,5S,9aR)-3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 101316743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).