7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol

C25H48O7 — CID 123149565

IUPAC7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol
SMILESCCCCCCCCCCCCCC=CC(O)CCOC1OC(CO)C(O)CC(O)C1O
InChIInChI=1S/C25H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)16-17-31-25-24(30)22(29)18-21(28)23(19-26)32-25/h14-15,20-30H,2-13,16-19H2,1H3
InChIKeyDMAFGQBJCNCJRL-UHFFFAOYSA-N
MW460.65 g/mol
LogP3.20
Rot. Bonds18

About 7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol

7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol (PubChem CID 123149565) has the molecular formula C25H48O7 and a molecular weight of 460.65 g/mol. Its IUPAC name is 7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol.

Molecular Properties

Compound Name7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol
PubChem CID123149565
Molecular FormulaC25H48O7
Molecular Weight460.65 g/mol
Exact Mass460.34
IUPAC Name7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol
SMILESCCCCCCCCCCCCCC=CC(O)CCOC1OC(CO)C(O)CC(O)C1O
InChIInChI=1S/C25H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)16-17-31-25-24(30)22(29)18-21(28)23(19-26)32-25/h14-15,20-30H,2-13,16-19H2,1H3
InChIKeyDMAFGQBJCNCJRL-UHFFFAOYSA-N
XLogP3.20
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol with MolForge

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

Launch Full Analysis

Related Compounds

2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153348423
2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol
CID 70957862
[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]azanium
CID 53262390
(2R,4R,5S)-2-decoxy-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 163480252
(2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102039489
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol
CID 174544407
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-non-2-enoxy]oxane-3,4,5-triol
CID 101197707
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol
CID 141122499
N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]icosanamide
CID 134760216
N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-4-en-2-yl]heptadecanamide
CID 138224108
(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125032913
N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docosanamide
CID 134739196

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol?
The IUPAC name of 7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol (CID 123149565) is 7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol.
What is the SMILES notation for 7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol?
The canonical SMILES for 7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol is CCCCCCCCCCCCCC=CC(O)CCOC1OC(CO)C(O)CC(O)C1O.
What is the InChIKey of 7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol?
The InChIKey is DMAFGQBJCNCJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)16-17-31-25-24(30)22(29)18-21(28)23(19-26)32-25/h14-15,20-30H,2-13,16-19H2,1H3.
What are the key properties of 7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol?
7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol has a molecular weight of 460.65 g/mol, XLogP of 3.20, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol is sourced from PubChem (CID 123149565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).