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

C15H24O6 — CID 85345511

IUPAC7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
SMILESCCCCCCCC1(O)OC2C(O)COC23COC(=O)C13
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
InChIKeyILUIUWLXEYGVIK-UHFFFAOYSA-N
MW300.35 g/mol
LogP0.74
Rot. Bonds6

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

7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one (PubChem CID 85345511) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is 7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one.

Molecular Properties

Compound Name7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
PubChem CID85345511
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
SMILESCCCCCCCC1(O)OC2C(O)COC23COC(=O)C13
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
InChIKeyILUIUWLXEYGVIK-UHFFFAOYSA-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'}

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

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Related Compounds

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CID 11572139
lappaceolide A
CID 11622716
Angiopterlactone B
CID 44140152
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CID 44276131
(3S,3aR,6aR)-6a-Hydroxymethyl-3-undecyl-tetrahydro-furo[3,4-b]furan-2,4-dione
CID 44276145
Syringolide 2
CID 10957551
Syringolide 1
CID 11747697
4,7-Dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 73083948
(3S,3aR,6R,6aS)-6-Hydroxymethyl-3-undecyl-tetrahydro-furo[3,4-b]furan-2,4-dione
CID 44276098
(3R,3aS,6aS)-6a-Hydroxymethyl-3-undecyl-tetrahydro-furo[3,4-b]furan-2,4-dione
CID 44276139
(5R,6S)-9-Dodecyl-6-hydroxymethyl-1,7-dioxa-spiro[4.4]nonane-2,8-dione
CID 44276150
Cephalosporolide I
CID 102234230

Frequently Asked Questions

What is the IUPAC name of 7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The IUPAC name of 7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one (CID 85345511) is 7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one.
What is the SMILES notation for 7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The canonical SMILES for 7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one is CCCCCCCC1(O)OC2C(O)COC23COC(=O)C13.
What is the InChIKey of 7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The InChIKey is ILUIUWLXEYGVIK-UHFFFAOYSA-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.
What are the key properties of 7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
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 7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one is sourced from PubChem (CID 85345511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).