[2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate

C30H51N3O11 — CID 102336419

IUPAC[2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate
SMILESCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCC)C(=O)OCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C30H51N3O11/c1-4-6-8-10-12-14-23(35)42-19-30(3,20-43-24(36)15-13-11-9-7-5-2)29(40)41-18-21-16-33(32-31-21)28-27(39)26(38)25(37)22(17-34)44-28/h16,22,25-28,34,37-39H,4-15,17-20H2,1-3H3/t22-,25-,26+,27-,28-/m1/s1
InChIKeyHICKBVMASWPETQ-FSKOWZIRSA-N
MW629.75 g/mol
LogP2.11
Rot. Bonds21

About [2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate

[2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate (PubChem CID 102336419) has the molecular formula C30H51N3O11 and a molecular weight of 629.75 g/mol. Its IUPAC name is [2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate.

Molecular Properties

Compound Name[2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate
PubChem CID102336419
Molecular FormulaC30H51N3O11
Molecular Weight629.75 g/mol
Exact Mass629.35
IUPAC Name[2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate
SMILESCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCC)C(=O)OCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C30H51N3O11/c1-4-6-8-10-12-14-23(35)42-19-30(3,20-43-24(36)15-13-11-9-7-5-2)29(40)41-18-21-16-33(32-31-21)28-27(39)26(38)25(37)22(17-34)44-28/h16,22,25-28,34,37-39H,4-15,17-20H2,1-3H3/t22-,25-,26+,27-,28-/m1/s1
InChIKeyHICKBVMASWPETQ-FSKOWZIRSA-N
XLogP2.11
TPSA199.76 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate 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

N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]tetradecanamide
CID 102368983
N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide
CID 102368982
(2R,3S,4S,5R)-2-(4-decyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590143
(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590142
[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate
CID 71497105
[(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate
CID 140870403
[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 2-aminobenzoate
CID 71497036
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate
CID 46862175
[(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate
CID 140870341
[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 3-aminobenzoate
CID 71497104
(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118051780

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate?
The IUPAC name of [2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate (CID 102336419) is [2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate.
What is the SMILES notation for [2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate?
The canonical SMILES for [2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate is CCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCC)C(=O)OCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of [2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate?
The InChIKey is HICKBVMASWPETQ-FSKOWZIRSA-N. The full InChI is InChI=1S/C30H51N3O11/c1-4-6-8-10-12-14-23(35)42-19-30(3,20-43-24(36)15-13-11-9-7-5-2)29(40)41-18-21-16-33(32-31-21)28-27(39)26(38)25(37)22(17-34)44-28/h16,22,25-28,34,37-39H,4-15,17-20H2,1-3H3/t22-,25-,26+,27-,28-/m1/s1.
What are the key properties of [2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate?
[2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate has a molecular weight of 629.75 g/mol, XLogP of 2.11, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate is sourced from PubChem (CID 102336419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).