3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione

C15H22O3 — CID 162867453

IUPAC3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione
SMILESCC1=CCCC(C)C(=O)CC2C(C1)OC(=O)C2C
InChIInChI=1S/C15H22O3/c1-9-5-4-6-10(2)13(16)8-12-11(3)15(17)18-14(12)7-9/h5,10-12,14H,4,6-8H2,1-3H3
InChIKeyYBYPSUAEZKMISR-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.89
Rot. Bonds

About 3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione

3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione (PubChem CID 162867453) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione.

Molecular Properties

Compound Name3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione
PubChem CID162867453
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione
SMILESCC1=CCCC(C)C(=O)CC2C(C1)OC(=O)C2C
InChIInChI=1S/C15H22O3/c1-9-5-4-6-10(2)13(16)8-12-11(3)15(17)18-14(12)7-9/h5,10-12,14H,4,6-8H2,1-3H3
InChIKeyYBYPSUAEZKMISR-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

(3R,6Z,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
CID 24836956
(3S,6Z,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
CID 14106072
(3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
CID 6441391
(3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
CID 25178789
(3S,3aS,6Z,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 102025722
(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874
(3S,3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 92860709
1,5-dimethylcyclohexene
CID 520362
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108
(3R,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 22857116

Frequently Asked Questions

What is the IUPAC name of 3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione?
The IUPAC name of 3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione (CID 162867453) is 3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione.
What is the SMILES notation for 3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione?
The canonical SMILES for 3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione is CC1=CCCC(C)C(=O)CC2C(C1)OC(=O)C2C.
What is the InChIKey of 3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione?
The InChIKey is YBYPSUAEZKMISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-4-6-10(2)13(16)8-12-11(3)15(17)18-14(12)7-9/h5,10-12,14H,4,6-8H2,1-3H3.
What are the key properties of 3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione?
3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione has a molecular weight of 250.34 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,10-trimethyl-3,3a,4,6,7,8,11,11a-octahydrocyclodeca[b]furan-2,5-dione is sourced from PubChem (CID 162867453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).