(3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one

C16H26O2 — CID 6604654

IUPAC(3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
SMILESCC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)OC(=O)C[C@@H]21
InChIInChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15+,16+/m1/s1
InChIKeyIMKJGXCIJJXALX-KNPMLCFXSA-N
MW250.38 g/mol
LogP3.93
Rot. Bonds

About (3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one

(3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one (PubChem CID 6604654) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
PubChem CID6604654
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
SMILESCC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)OC(=O)C[C@@H]21
InChIInChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15+,16+/m1/s1
InChIKeyIMKJGXCIJJXALX-KNPMLCFXSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The IUPAC name of (3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one (CID 6604654) is (3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one.
What is the SMILES notation for (3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The canonical SMILES for (3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one is CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)OC(=O)C[C@@H]21.
What is the InChIKey of (3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The InChIKey is IMKJGXCIJJXALX-KNPMLCFXSA-N. The full InChI is InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15+,16+/m1/s1.
What are the key properties of (3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
(3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one has a molecular weight of 250.38 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one is sourced from PubChem (CID 6604654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).