(4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one

C15H26O6 — CID 23928039

IUPAC(4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCC(O)C1OC(=O)CCC(O)C(O)/C=C/C1O
InChIInChI=1S/C15H26O6/c1-2-3-4-5-12(18)15-13(19)7-6-10(16)11(17)8-9-14(20)21-15/h6-7,10-13,15-19H,2-5,8-9H2,1H3/b7-6+
InChIKeyDSSKUWLGIXVRKE-VOTSOKGWSA-N
MW302.37 g/mol
LogP0.27
Rot. Bonds5

About (4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one

(4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one (PubChem CID 23928039) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is (4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one
PubChem CID23928039
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name(4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESCCCCCC(O)C1OC(=O)CCC(O)C(O)/C=C/C1O
InChIInChI=1S/C15H26O6/c1-2-3-4-5-12(18)15-13(19)7-6-10(16)11(17)8-9-14(20)21-15/h6-7,10-13,15-19H,2-5,8-9H2,1H3/b7-6+
InChIKeyDSSKUWLGIXVRKE-VOTSOKGWSA-N
XLogP0.27
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-one
CID 139039707
(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-one
CID 11748091
(5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-one
CID 10849816
(6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one
CID 102407446
(5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-one
CID 11099459
(2R)-2-[(1R)-1-hydroxyhexyl]-2H-furan-5-one
CID 12733520
N-nonan-4-yl-5-oxooxolane-2-carboxamide
CID 139517346
(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one
CID 101421510
(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
CID 11367886
(5S)-5-undecanoyloxolan-2-one
CID 10800956
(4S,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol
CID 70447721
(5R,6S)-5-iodo-6-pentyloxan-2-one
CID 132521395

Frequently Asked Questions

What is the IUPAC name of (4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one (CID 23928039) is (4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one is CCCCCC(O)C1OC(=O)CCC(O)C(O)/C=C/C1O.
What is the InChIKey of (4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one?
The InChIKey is DSSKUWLGIXVRKE-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H26O6/c1-2-3-4-5-12(18)15-13(19)7-6-10(16)11(17)8-9-14(20)21-15/h6-7,10-13,15-19H,2-5,8-9H2,1H3/b7-6+.
What are the key properties of (4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one?
(4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one has a molecular weight of 302.37 g/mol, XLogP of 0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3,6,7-trihydroxy-2-(1-hydroxyhexyl)-2,3,6,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 23928039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).