[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate

C38H68O15 — CID 71474139

IUPAC[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](COC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC
InChIInChI=1S/C38H68O15/c1-5-9-13-14-18-22-32(45)53-37-36(52-31(44)21-17-12-8-4)35(51-30(43)20-16-11-7-3)28(25-48-29(42)19-15-10-6-2)50-38(37)49-24-27(41)34(47)33(46)26(40)23-39/h26-28,33-41,46-47H,5-25H2,1-4H3/t26-,27-,28-,33-,34-,35-,36+,37+,38-/m1/s1
InChIKeyKXOHHVVQXCNKBM-QDOWTLGRSA-N
MW764.95 g/mol
LogP3.54
Rot. Bonds30

About [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate

[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate (PubChem CID 71474139) has the molecular formula C38H68O15 and a molecular weight of 764.95 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
PubChem CID71474139
Molecular FormulaC38H68O15
Molecular Weight764.95 g/mol
Exact Mass764.46
IUPAC Name[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](COC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC
InChIInChI=1S/C38H68O15/c1-5-9-13-14-18-22-32(45)53-37-36(52-31(44)21-17-12-8-4)35(51-30(43)20-16-11-7-3)28(25-48-29(42)19-15-10-6-2)50-38(37)49-24-27(41)34(47)33(46)26(40)23-39/h26-28,33-41,46-47H,5-25H2,1-4H3/t26-,27-,28-,33-,34-,35-,36+,37+,38-/m1/s1
InChIKeyKXOHHVVQXCNKBM-QDOWTLGRSA-N
XLogP3.54
TPSA224.81 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.95
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate (CID 71474139) is [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](COC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate?
The InChIKey is KXOHHVVQXCNKBM-QDOWTLGRSA-N. The full InChI is InChI=1S/C38H68O15/c1-5-9-13-14-18-22-32(45)53-37-36(52-31(44)21-17-12-8-4)35(51-30(43)20-16-11-7-3)28(25-48-29(42)19-15-10-6-2)50-38(37)49-24-27(41)34(47)33(46)26(40)23-39/h26-28,33-41,46-47H,5-25H2,1-4H3/t26-,27-,28-,33-,34-,35-,36+,37+,38-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate?
[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate has a molecular weight of 764.95 g/mol, XLogP of 3.54, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate is sourced from PubChem (CID 71474139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).