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

C15H22O2 — CID 6451304

IUPAC(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
SMILESCC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)COC3=O
InChIInChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h11H,4-9H2,1-3H3/t11-,15-/m0/s1
InChIKeyMEGPFBRAROUGQD-NHYWBVRUSA-N
MW234.34 g/mol
LogP3.47
Rot. Bonds

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

(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one (PubChem CID 6451304) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
PubChem CID6451304
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
SMILESCC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)COC3=O
InChIInChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h11H,4-9H2,1-3H3/t11-,15-/m0/s1
InChIKeyMEGPFBRAROUGQD-NHYWBVRUSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The IUPAC name of (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one (CID 6451304) is (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one.
What is the SMILES notation for (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The canonical SMILES for (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one is CC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)COC3=O.
What is the InChIKey of (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The InChIKey is MEGPFBRAROUGQD-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h11H,4-9H2,1-3H3/t11-,15-/m0/s1.
What are the key properties of (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one?
(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one is sourced from PubChem (CID 6451304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).