(3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one

C15H24O2 — CID 10331685

IUPAC(3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3C(=O)OC[C@@H]3CC[C@@H]12
InChIInChI=1S/C15H24O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h10-12H,4-9H2,1-3H3/t10-,11-,12+,15-/m0/s1
InChIKeyJEEKFYIEZDNHGK-OHTBPHCPSA-N
MW236.35 g/mol
LogP3.40
Rot. Bonds

About (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one

(3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one (PubChem CID 10331685) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
PubChem CID10331685
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3C(=O)OC[C@@H]3CC[C@@H]12
InChIInChI=1S/C15H24O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h10-12H,4-9H2,1-3H3/t10-,11-,12+,15-/m0/s1
InChIKeyJEEKFYIEZDNHGK-OHTBPHCPSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one?
The IUPAC name of (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one (CID 10331685) is (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one.
What is the SMILES notation for (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one?
The canonical SMILES for (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one is CC1(C)CCC[C@]2(C)[C@H]3C(=O)OC[C@@H]3CC[C@@H]12.
What is the InChIKey of (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one?
The InChIKey is JEEKFYIEZDNHGK-OHTBPHCPSA-N. The full InChI is InChI=1S/C15H24O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h10-12H,4-9H2,1-3H3/t10-,11-,12+,15-/m0/s1.
What are the key properties of (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one?
(3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one is sourced from PubChem (CID 10331685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).