3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one

C10H16O2 — CID 12723403

IUPAC3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
SMILESCC1CCC2C1C(=O)OC2(C)C
InChIInChI=1S/C10H16O2/c1-6-4-5-7-8(6)9(11)12-10(7,2)3/h6-8H,4-5H2,1-3H3
InChIKeyLIISBTATGMRIML-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.98
Rot. Bonds

About 3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one

3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one (PubChem CID 12723403) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one.

Molecular Properties

Compound Name3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
PubChem CID12723403
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
SMILESCC1CCC2C1C(=O)OC2(C)C
InChIInChI=1S/C10H16O2/c1-6-4-5-7-8(6)9(11)12-10(7,2)3/h6-8H,4-5H2,1-3H3
InChIKeyLIISBTATGMRIML-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134827981
4,8,12-Trimethyltridecan-4-olide
CID 567139
(3aS,6aS)-6a-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 10909649
(3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
CID 11217473
Hexahydro-6,6,6a-trimethyl-2H-cyclopenta(b)furan-2-one
CID 110701
(1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 44512746
2-Oxocanone, 4,8,8-trimethyl-
CID 112204
1,4-Dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 12313276
(3aR,6R,6aS)-3,3,6-trimethylhexahydro-1H-cyclopenta[c]furan-1-one
CID 12723402
(1R,5R)-2-oxatricyclo[6.3.0.01,5]undecan-3-one
CID 10419540
(4R)-4-butyl-5,5-dimethyloxolan-2-one
CID 10997473
(3aR,6aS)-4,4,6a-trimethyl-3,3a,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 11182851

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one?
The IUPAC name of 3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one (CID 12723403) is 3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one.
What is the SMILES notation for 3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one?
The canonical SMILES for 3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one is CC1CCC2C1C(=O)OC2(C)C.
What is the InChIKey of 3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one?
The InChIKey is LIISBTATGMRIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-6-4-5-7-8(6)9(11)12-10(7,2)3/h6-8H,4-5H2,1-3H3.
What are the key properties of 3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one?
3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one is sourced from PubChem (CID 12723403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).