[(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate

C30H44O18 — CID 11490942

IUPAC[(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate
SMILESCO[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C[C@@H](OC(C)=O)[C@@H](C[C@H]2O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O)O1
InChIInChI=1S/C30H44O18/c1-13(31)40-20(10-22-26(43-16(4)34)24(42-15(3)33)12-25(38-8)47-22)21(41-14(2)32)11-23-27(44-17(5)35)28(45-18(6)36)29(46-19(7)37)30(39-9)48-23/h20-30H,10-12H2,1-9H3/t20-,21-,22-,23-,24-,25+,26-,27-,28+,29-,30+/m1/s1
InChIKeyVZDMXQAPGISVOC-OCUYOXLDSA-N
MW692.66 g/mol
LogP0.42
Rot. Bonds14

About [(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate

[(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate (PubChem CID 11490942) has the molecular formula C30H44O18 and a molecular weight of 692.66 g/mol. Its IUPAC name is [(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate
PubChem CID11490942
Molecular FormulaC30H44O18
Molecular Weight692.66 g/mol
Exact Mass692.25
IUPAC Name[(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate
SMILESCO[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C[C@@H](OC(C)=O)[C@@H](C[C@H]2O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O)O1
InChIInChI=1S/C30H44O18/c1-13(31)40-20(10-22-26(43-16(4)34)24(42-15(3)33)12-25(38-8)47-22)21(41-14(2)32)11-23-27(44-17(5)35)28(45-18(6)36)29(46-19(7)37)30(39-9)48-23/h20-30H,10-12H2,1-9H3/t20-,21-,22-,23-,24-,25+,26-,27-,28+,29-,30+/m1/s1
InChIKeyVZDMXQAPGISVOC-OCUYOXLDSA-N
XLogP0.42
TPSA221.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.66
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate
CID 10674923
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate
CID 146660242
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate (CID 11490942) is [(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate is CO[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C[C@@H](OC(C)=O)[C@@H](C[C@H]2O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O)O1.
What is the InChIKey of [(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate?
The InChIKey is VZDMXQAPGISVOC-OCUYOXLDSA-N. The full InChI is InChI=1S/C30H44O18/c1-13(31)40-20(10-22-26(43-16(4)34)24(42-15(3)33)12-25(38-8)47-22)21(41-14(2)32)11-23-27(44-17(5)35)28(45-18(6)36)29(46-19(7)37)30(39-9)48-23/h20-30H,10-12H2,1-9H3/t20-,21-,22-,23-,24-,25+,26-,27-,28+,29-,30+/m1/s1.
What are the key properties of [(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate?
[(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate has a molecular weight of 692.66 g/mol, XLogP of 0.42, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6S)-3-acetyloxy-2-[(2R,3R)-2,3-diacetyloxy-4-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]butyl]-6-methoxyoxan-4-yl] acetate is sourced from PubChem (CID 11490942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).