6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one

C14H18O2 — CID 162871030

IUPAC6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one
SMILESCC1(C)CCCC2C3=C(C=CC21)C(=O)OC3
InChIInChI=1S/C14H18O2/c1-14(2)7-3-4-9-11-8-16-13(15)10(11)5-6-12(9)14/h5-6,9,12H,3-4,7-8H2,1-2H3
InChIKeyVCUNJMCXPFUODI-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.85
Rot. Bonds

About 6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one

6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one (PubChem CID 162871030) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one
PubChem CID162871030
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one
SMILESCC1(C)CCCC2C3=C(C=CC21)C(=O)OC3
InChIInChI=1S/C14H18O2/c1-14(2)7-3-4-9-11-8-16-13(15)10(11)5-6-12(9)14/h5-6,9,12H,3-4,7-8H2,1-2H3
InChIKeyVCUNJMCXPFUODI-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one with MolForge

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Related Compounds

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6-bromo-1,1,4,4-tetramethyl-2,3,4a,8a-tetrahydronaphthalene
CID 142949508
1-(2,2-dimethylcyclopentyl)pyrrole-2,5-dione
CID 79870484
(3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one
CID 14705522
[4-(5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl)-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] acetate
CID 162898107
(5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione
CID 139591300
(8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 57349361
6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
CID 107176343
(4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
CID 156705467
1-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-methyl-2,7-dihydrofuro[3,4-b]pyridin-5-one
CID 11451965
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 11389748

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one?
The IUPAC name of 6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one (CID 162871030) is 6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one.
What is the SMILES notation for 6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one?
The canonical SMILES for 6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one is CC1(C)CCCC2C3=C(C=CC21)C(=O)OC3.
What is the InChIKey of 6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one?
The InChIKey is VCUNJMCXPFUODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2)7-3-4-9-11-8-16-13(15)10(11)5-6-12(9)14/h5-6,9,12H,3-4,7-8H2,1-2H3.
What are the key properties of 6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one?
6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one has a molecular weight of 218.30 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one is sourced from PubChem (CID 162871030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).