[(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate

C32H58O12 — CID 177439340

IUPAC[(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCCCC)[C@H](OC[C@@H](O)[C@H](O)CO)O[C@H](CO)[C@H]1OC(C)=O
InChIInChI=1S/C32H58O12/c1-4-6-8-10-12-14-16-18-27(38)43-30-29(41-23(3)35)26(21-34)42-32(40-22-25(37)24(36)20-33)31(30)44-28(39)19-17-15-13-11-9-7-5-2/h24-26,29-34,36-37H,4-22H2,1-3H3/t24-,25-,26-,29-,30+,31+,32-/m1/s1
InChIKeyCHXIBJGCZXXQGS-HFZDPGPNSA-N
MW634.80 g/mol
LogP3.47
Rot. Bonds25

About [(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate

[(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate (PubChem CID 177439340) has the molecular formula C32H58O12 and a molecular weight of 634.80 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate
PubChem CID177439340
Molecular FormulaC32H58O12
Molecular Weight634.80 g/mol
Exact Mass634.39
IUPAC Name[(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCCCC)[C@H](OC[C@@H](O)[C@H](O)CO)O[C@H](CO)[C@H]1OC(C)=O
InChIInChI=1S/C32H58O12/c1-4-6-8-10-12-14-16-18-27(38)43-30-29(41-23(3)35)26(21-34)42-32(40-22-25(37)24(36)20-33)31(30)44-28(39)19-17-15-13-11-9-7-5-2/h24-26,29-34,36-37H,4-22H2,1-3H3/t24-,25-,26-,29-,30+,31+,32-/m1/s1
InChIKeyCHXIBJGCZXXQGS-HFZDPGPNSA-N
XLogP3.47
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate with MolForge

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Related Compounds

[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate
CID 171337261
[3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate
CID 22890126
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate
CID 177492515
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate
CID 101497196
[(2R,3S,4S,5R,6R)-4,5-di(heptanoyloxy)-6-(heptanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
CID 162645309
[(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate
CID 152978627
[(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 71474193
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-methoxy-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 101185180
[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 165379544
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2S,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2S,3R)-1,2,3,4-tetrahydroxybutoxy]oxan-3-yl] octanoate
CID 90110480

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate (CID 177439340) is [(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate is CCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCCCC)[C@H](OC[C@@H](O)[C@H](O)CO)O[C@H](CO)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate?
The InChIKey is CHXIBJGCZXXQGS-HFZDPGPNSA-N. The full InChI is InChI=1S/C32H58O12/c1-4-6-8-10-12-14-16-18-27(38)43-30-29(41-23(3)35)26(21-34)42-32(40-22-25(37)24(36)20-33)31(30)44-28(39)19-17-15-13-11-9-7-5-2/h24-26,29-34,36-37H,4-22H2,1-3H3/t24-,25-,26-,29-,30+,31+,32-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate?
[(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate has a molecular weight of 634.80 g/mol, XLogP of 3.47, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate is sourced from PubChem (CID 177439340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).