4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one

C10H16O2 — CID 67788457

IUPAC4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one
SMILESCC1CC(=O)C2C(C)COCC12
InChIInChI=1S/C10H16O2/c1-6-3-9(11)10-7(2)4-12-5-8(6)10/h6-8,10H,3-5H2,1-2H3
InChIKeyXMHHBLFDUIJSSH-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.49
Rot. Bonds

About 4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one

4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one (PubChem CID 67788457) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one.

Molecular Properties

Compound Name4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one
PubChem CID67788457
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one
SMILESCC1CC(=O)C2C(C)COCC12
InChIInChI=1S/C10H16O2/c1-6-3-9(11)10-7(2)4-12-5-8(6)10/h6-8,10H,3-5H2,1-2H3
InChIKeyXMHHBLFDUIJSSH-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 519465
CID 519465
CID 442427
CID 442427
CID 6432179
CID 6432179
CID 120743
CID 120743
CID 95453
CID 95453
CID 11019261
CID 11019261
CID 442420
CID 442420
CID 10855684
CID 10855684
CID 10899082
CID 10899082
CID 11816081
CID 11816081
CID 12310929
CID 12310929
CID 13929863
CID 13929863

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one?
The IUPAC name of 4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one (CID 67788457) is 4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one.
What is the SMILES notation for 4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one?
The canonical SMILES for 4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one is CC1CC(=O)C2C(C)COCC12.
What is the InChIKey of 4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one?
The InChIKey is XMHHBLFDUIJSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-6-3-9(11)10-7(2)4-12-5-8(6)10/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one?
4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one has a molecular weight of 168.24 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-5-one is sourced from PubChem (CID 67788457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).