[acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate

C16H25ClO13 — CID 141124696

IUPAC[acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@H]1O[C@@](O)(C2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl
InChIInChI=1S/C16H25ClO13/c1-5(20)27-14(28-6(2)21)11-8(17)10(23)13(25)16(26,30-11)15(4-19)12(24)9(22)7(3-18)29-15/h7-14,18-19,22-26H,3-4H2,1-2H3/t7-,8-,9-,10+,11+,12+,13-,15?,16-/m1/s1
InChIKeyFLFSPXSRZLPAFC-QIEGOBGVSA-N
MW460.82 g/mol
LogP-4.30
Rot. Bonds6

About [acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate

[acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate (PubChem CID 141124696) has the molecular formula C16H25ClO13 and a molecular weight of 460.82 g/mol. Its IUPAC name is [acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate
PubChem CID141124696
Molecular FormulaC16H25ClO13
Molecular Weight460.82 g/mol
Exact Mass460.10
IUPAC Name[acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@H]1O[C@@](O)(C2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl
InChIInChI=1S/C16H25ClO13/c1-5(20)27-14(28-6(2)21)11-8(17)10(23)13(25)16(26,30-11)15(4-19)12(24)9(22)7(3-18)29-15/h7-14,18-19,22-26H,3-4H2,1-2H3/t7-,8-,9-,10+,11+,12+,13-,15?,16-/m1/s1
InChIKeyFLFSPXSRZLPAFC-QIEGOBGVSA-N
XLogP-4.30
TPSA212.67 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.82
LogP ≤ 5-4.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141387678
(2R,3S,4S,4aR,6S,7R,8R,8aS)-2,6-bis(hydroxymethyl)-2,3,4,6,7,8-hexahydropyrano[3,2-b]pyran-3,4,4a,7,8,8a-hexol
CID 11529514
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
[(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate
CID 102600776
1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone
CID 141190126
(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 121362213
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
CID 141355498
[(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 54299444
3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoic acid
CID 90778889
[(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 142625830
1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 141213691

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate?
The IUPAC name of [acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate (CID 141124696) is [acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate.
What is the SMILES notation for [acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate?
The canonical SMILES for [acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate is CC(=O)OC(OC(C)=O)[C@H]1O[C@@](O)(C2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl.
What is the InChIKey of [acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate?
The InChIKey is FLFSPXSRZLPAFC-QIEGOBGVSA-N. The full InChI is InChI=1S/C16H25ClO13/c1-5(20)27-14(28-6(2)21)11-8(17)10(23)13(25)16(26,30-11)15(4-19)12(24)9(22)7(3-18)29-15/h7-14,18-19,22-26H,3-4H2,1-2H3/t7-,8-,9-,10+,11+,12+,13-,15?,16-/m1/s1.
What are the key properties of [acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate?
[acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate has a molecular weight of 460.82 g/mol, XLogP of -4.30, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[(2R,3R,4R,5R,6R)-3-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5,6-trihydroxyoxan-2-yl]methyl] acetate is sourced from PubChem (CID 141124696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).