1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one

C17H28O2 — CID 142000458

IUPAC1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one
SMILESCC1OC(C)C2C(=O)C3CCC(C)(C)CCC3CC12
InChIInChI=1S/C17H28O2/c1-10-14-9-12-5-7-17(3,4)8-6-13(12)16(18)15(14)11(2)19-10/h10-15H,5-9H2,1-4H3
InChIKeyOSPKIDFEWNZCCN-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.83
Rot. Bonds

About 1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one

1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one (PubChem CID 142000458) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one.

Molecular Properties

Compound Name1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one
PubChem CID142000458
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one
SMILESCC1OC(C)C2C(=O)C3CCC(C)(C)CCC3CC12
InChIInChI=1S/C17H28O2/c1-10-14-9-12-5-7-17(3,4)8-6-13(12)16(18)15(14)11(2)19-10/h10-15H,5-9H2,1-4H3
InChIKeyOSPKIDFEWNZCCN-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3,7,7-tetramethyl-1,3,3a,4,4a,5,6,8,9,9a,10,10a-dodecahydrocyclohepta[f][2]benzofuran-4-ol
CID 142000430
1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol
CID 157459057
1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran
CID 159619787
(3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one
CID 131095996
(1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 50903533
(1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 126659535
5-(4,4-dimethylcyclohexyl)-1,3-oxazolidin-2-one
CID 130596283
3,3-dimethyltricyclo[5.2.1.02,6]decan-10-one
CID 57356409
(1S,7S)-4'-methylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]
CID 125451798
(1R,4S,7S)-3',3'-dimethylspiro[3-oxabicyclo[5.1.0]octane-4,1'-cyclohexane]
CID 125452299
(1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one
CID 102096415
(1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one
CID 10631224

Frequently Asked Questions

What is the IUPAC name of 1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one?
The IUPAC name of 1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one (CID 142000458) is 1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one.
What is the SMILES notation for 1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one?
The canonical SMILES for 1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one is CC1OC(C)C2C(=O)C3CCC(C)(C)CCC3CC12.
What is the InChIKey of 1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one?
The InChIKey is OSPKIDFEWNZCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-10-14-9-12-5-7-17(3,4)8-6-13(12)16(18)15(14)11(2)19-10/h10-15H,5-9H2,1-4H3.
What are the key properties of 1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one?
1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one has a molecular weight of 264.41 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one is sourced from PubChem (CID 142000458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).