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

C20H34O12 — CID 152978627

IUPAC[(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate
SMILESCCC(=O)OC1C(OC(=O)[C@H](C)CC)[C@H](OC(C)=O)C(CO)O[C@H]1OC[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C20H34O12/c1-5-10(3)19(27)32-17-16(29-11(4)23)14(8-22)30-20(18(17)31-15(26)6-2)28-9-13(25)12(24)7-21/h10,12-14,16-18,20-22,24-25H,5-9H2,1-4H3/t10-,12+,13-,14?,16-,17?,18?,20-/m1/s1
InChIKeyUTXSTAAUACWKMI-VTCMDNNMSA-N
MW466.48 g/mol
LogP-1.35
Rot. Bonds12

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

[(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate (PubChem CID 152978627) has the molecular formula C20H34O12 and a molecular weight of 466.48 g/mol. Its IUPAC name is [(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate
PubChem CID152978627
Molecular FormulaC20H34O12
Molecular Weight466.48 g/mol
Exact Mass466.21
IUPAC Name[(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate
SMILESCCC(=O)OC1C(OC(=O)[C@H](C)CC)[C@H](OC(C)=O)C(CO)O[C@H]1OC[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C20H34O12/c1-5-10(3)19(27)32-17-16(29-11(4)23)14(8-22)30-20(18(17)31-15(26)6-2)28-9-13(25)12(24)7-21/h10,12-14,16-18,20-22,24-25H,5-9H2,1-4H3/t10-,12+,13-,14?,16-,17?,18?,20-/m1/s1
InChIKeyUTXSTAAUACWKMI-VTCMDNNMSA-N
XLogP-1.35
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate
CID 177439340
[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,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
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 54088551
[(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,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
[(2R,3R,4R)-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 118561907
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate (CID 152978627) is [(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate is CCC(=O)OC1C(OC(=O)[C@H](C)CC)[C@H](OC(C)=O)C(CO)O[C@H]1OC[C@@H](O)[C@@H](O)CO.
What is the InChIKey of [(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate?
The InChIKey is UTXSTAAUACWKMI-VTCMDNNMSA-N. The full InChI is InChI=1S/C20H34O12/c1-5-10(3)19(27)32-17-16(29-11(4)23)14(8-22)30-20(18(17)31-15(26)6-2)28-9-13(25)12(24)7-21/h10,12-14,16-18,20-22,24-25H,5-9H2,1-4H3/t10-,12+,13-,14?,16-,17?,18?,20-/m1/s1.
What are the key properties of [(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate?
[(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate has a molecular weight of 466.48 g/mol, XLogP of -1.35, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-acetyloxy-2-(hydroxymethyl)-5-propanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 152978627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).