(1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one

C15H24O6 — CID 10957551

IUPAC(1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
SMILESCCCCCCC[C@@]1(O)O[C@H]2[C@H](O)CO[C@]23COC(=O)[C@@H]31
InChIInChI=1S/C15H24O6/c1-2-3-4-5-6-7-15(18)11-13(17)19-9-14(11)12(21-15)10(16)8-20-14/h10-12,16,18H,2-9H2,1H3/t10-,11+,12+,14+,15-/m1/s1
InChIKeyILUIUWLXEYGVIK-FUQNVFFISA-N
MW300.35 g/mol
LogP0.74
Rot. Bonds6

About (1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one

(1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one (PubChem CID 10957551) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is (1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one.

Molecular Properties

Compound Name(1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
PubChem CID10957551
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
SMILESCCCCCCC[C@@]1(O)O[C@H]2[C@H](O)CO[C@]23COC(=O)[C@@H]31
InChIInChI=1S/C15H24O6/c1-2-3-4-5-6-7-15(18)11-13(17)19-9-14(11)12(21-15)10(16)8-20-14/h10-12,16,18H,2-9H2,1H3/t10-,11+,12+,14+,15-/m1/s1
InChIKeyILUIUWLXEYGVIK-FUQNVFFISA-N
XLogP0.74
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The IUPAC name of (1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one (CID 10957551) is (1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one.
What is the SMILES notation for (1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The canonical SMILES for (1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one is CCCCCCC[C@@]1(O)O[C@H]2[C@H](O)CO[C@]23COC(=O)[C@@H]31.
What is the InChIKey of (1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The InChIKey is ILUIUWLXEYGVIK-FUQNVFFISA-N. The full InChI is InChI=1S/C15H24O6/c1-2-3-4-5-6-7-15(18)11-13(17)19-9-14(11)12(21-15)10(16)8-20-14/h10-12,16,18H,2-9H2,1H3/t10-,11+,12+,14+,15-/m1/s1.
What are the key properties of (1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
(1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one has a molecular weight of 300.35 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one is sourced from PubChem (CID 10957551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).