(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one

C15H22O2 — CID 11287759

IUPAC(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=CC[C@H](C)[C@H]21
InChIInChI=1S/C15H22O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h4,7,9-13H,5-6,8H2,1-3H3/t9-,10-,11-,12+,13-,15+/m0/s1
InChIKeyNRQXRRDUZFSNBL-QBOXMOKDSA-N
MW234.34 g/mol
LogP3.18
Rot. Bonds

About (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one

(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one (PubChem CID 11287759) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
PubChem CID11287759
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=CC[C@H](C)[C@H]21
InChIInChI=1S/C15H22O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h4,7,9-13H,5-6,8H2,1-3H3/t9-,10-,11-,12+,13-,15+/m0/s1
InChIKeyNRQXRRDUZFSNBL-QBOXMOKDSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one with MolForge

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Related Compounds

(3S,3aS,5aS,9R,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 11770399
(3S,3aS,5aS,8S,9R,9aS,9bS)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 11032365
(3S,3aS,5aS,8S,9R,9aS,9bR)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 15624905
(3S,3aS,5aR,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
CID 163186727
(3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 134924623
(3S,3aR,5aR,9R,9aS,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 638222
(3R,3aR,5aS,9S,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 133121292
6,6a,9-trihydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 163041368
(1S,2R,5S,6S,9S,10S,11R)-2-hydroxy-2,6,11-trimethyl-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one
CID 163064454
3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 14344498
(3S,3aS,5aR,6S,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,7-dione
CID 162975960
(3R,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918302

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one (CID 11287759) is (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=CC[C@H](C)[C@H]21.
What is the InChIKey of (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is NRQXRRDUZFSNBL-QBOXMOKDSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h4,7,9-13H,5-6,8H2,1-3H3/t9-,10-,11-,12+,13-,15+/m0/s1.
What are the key properties of (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 11287759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).