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

C15H22O2 — CID 164616708

IUPAC(3S,3aS,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCC[C@@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@@H]3C[C@H]12
InChIInChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,10-13H,4,6-8H2,1-3H3/t10-,11-,12+,13+,15-/m0/s1
InChIKeyTZQBXGMUUIPSOJ-WHPHWUKISA-N
MW234.34 g/mol
LogP3.32
Rot. Bonds

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

(3S,3aS,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 164616708) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3S,3aS,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID164616708
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3S,3aS,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCC[C@@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@@H]3C[C@H]12
InChIInChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,10-13H,4,6-8H2,1-3H3/t10-,11-,12+,13+,15-/m0/s1
InChIKeyTZQBXGMUUIPSOJ-WHPHWUKISA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 164616708) is (3S,3aS,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1=CCC[C@@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@@H]3C[C@H]12.
What is the InChIKey of (3S,3aS,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is TZQBXGMUUIPSOJ-WHPHWUKISA-N. The full InChI is InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,10-13H,4,6-8H2,1-3H3/t10-,11-,12+,13+,15-/m0/s1.
What are the key properties of (3S,3aS,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aS,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-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,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 164616708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).