3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

C14H20O2 — CID 163022611

IUPAC3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESCC1=CC2OC(=O)C(C)C2CCC=CCC1
InChIInChI=1S/C14H20O2/c1-10-7-5-3-4-6-8-12-11(2)14(15)16-13(12)9-10/h3-4,9,11-13H,5-8H2,1-2H3
InChIKeyTWYXTYZPUDIFIW-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.24
Rot. Bonds

About 3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (PubChem CID 163022611) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID163022611
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESCC1=CC2OC(=O)C(C)C2CCC=CCC1
InChIInChI=1S/C14H20O2/c1-10-7-5-3-4-6-8-12-11(2)14(15)16-13(12)9-10/h3-4,9,11-13H,5-8H2,1-2H3
InChIKeyTWYXTYZPUDIFIW-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The IUPAC name of 3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (CID 163022611) is 3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.
What is the SMILES notation for 3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The canonical SMILES for 3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is CC1=CC2OC(=O)C(C)C2CCC=CCC1.
What is the InChIKey of 3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The InChIKey is TWYXTYZPUDIFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-10-7-5-3-4-6-8-12-11(2)14(15)16-13(12)9-10/h3-4,9,11-13H,5-8H2,1-2H3.
What are the key properties of 3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 163022611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).