4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one

C13H20O6 — CID 73083948

IUPAC4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
SMILESCCCCCC1(O)OC2C(O)COC23COC(=O)C13
InChIInChI=1S/C13H20O6/c1-2-3-4-5-13(16)9-11(15)17-7-12(9)10(19-13)8(14)6-18-12/h8-10,14,16H,2-7H2,1H3
InChIKeyKFHLOSLXXIXBMW-UHFFFAOYSA-N
MW272.30 g/mol
LogP-0.04
Rot. Bonds4

About 4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one

4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one (PubChem CID 73083948) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one.

Molecular Properties

Compound Name4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
PubChem CID73083948
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
SMILESCCCCCC1(O)OC2C(O)COC23COC(=O)C13
InChIInChI=1S/C13H20O6/c1-2-3-4-5-13(16)9-11(15)17-7-12(9)10(19-13)8(14)6-18-12/h8-10,14,16H,2-7H2,1H3
InChIKeyKFHLOSLXXIXBMW-UHFFFAOYSA-N
XLogP-0.04
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The IUPAC name of 4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one (CID 73083948) is 4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one.
What is the SMILES notation for 4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The canonical SMILES for 4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one is CCCCCC1(O)OC2C(O)COC23COC(=O)C13.
What is the InChIKey of 4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The InChIKey is KFHLOSLXXIXBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-2-3-4-5-13(16)9-11(15)17-7-12(9)10(19-13)8(14)6-18-12/h8-10,14,16H,2-7H2,1H3.
What are the key properties of 4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one has a molecular weight of 272.30 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one is sourced from PubChem (CID 73083948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).