methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate

C32H44O22 — CID 56589769

IUPACmethyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OC)[C@H](O[C@@H]2OC[C@@](COC(C)=O)(OC(C)=O)[C@H]2OC(C)=O)[C@@H](O[C@@H]2OC[C@@](COC(C)=O)(OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C32H44O22/c1-14(33)43-10-31(53-19(6)38)12-45-29(25(31)48-17(4)36)50-22-21(47-16(3)35)23(27(40)41-8)51-28(42-9)24(22)52-30-26(49-18(5)37)32(13-46-30,54-20(7)39)11-44-15(2)34/h21-26,28-30H,10-13H2,1-9H3/t21-,22+,23+,24-,25+,26+,28+,29+,30+,31-,32-/m1/s1
InChIKeyHWCQGWUYDZBTAF-JDWJDQRKSA-N
MW780.68 g/mol
LogP-1.46
Rot. Bonds15

About methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate

methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate (PubChem CID 56589769) has the molecular formula C32H44O22 and a molecular weight of 780.68 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate
PubChem CID56589769
Molecular FormulaC32H44O22
Molecular Weight780.68 g/mol
Exact Mass780.23
IUPAC Namemethyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OC)[C@H](O[C@@H]2OC[C@@](COC(C)=O)(OC(C)=O)[C@H]2OC(C)=O)[C@@H](O[C@@H]2OC[C@@](COC(C)=O)(OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C32H44O22/c1-14(33)43-10-31(53-19(6)38)12-45-29(25(31)48-17(4)36)50-22-21(47-16(3)35)23(27(40)41-8)51-28(42-9)24(22)52-30-26(49-18(5)37)32(13-46-30,54-20(7)39)11-44-15(2)34/h21-26,28-30H,10-13H2,1-9H3/t21-,22+,23+,24-,25+,26+,28+,29+,30+,31-,32-/m1/s1
InChIKeyHWCQGWUYDZBTAF-JDWJDQRKSA-N
XLogP-1.46
TPSA265.78 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.68
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate (CID 56589769) is methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@H](OC)[C@H](O[C@@H]2OC[C@@](COC(C)=O)(OC(C)=O)[C@H]2OC(C)=O)[C@@H](O[C@@H]2OC[C@@](COC(C)=O)(OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate?
The InChIKey is HWCQGWUYDZBTAF-JDWJDQRKSA-N. The full InChI is InChI=1S/C32H44O22/c1-14(33)43-10-31(53-19(6)38)12-45-29(25(31)48-17(4)36)50-22-21(47-16(3)35)23(27(40)41-8)51-28(42-9)24(22)52-30-26(49-18(5)37)32(13-46-30,54-20(7)39)11-44-15(2)34/h21-26,28-30H,10-13H2,1-9H3/t21-,22+,23+,24-,25+,26+,28+,29+,30+,31-,32-/m1/s1.
What are the key properties of methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate?
methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate has a molecular weight of 780.68 g/mol, XLogP of -1.46, 15 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R,6S)-3-acetyloxy-4,5-bis[[(2S,3R,4S)-3,4-diacetyloxy-4-(acetyloxymethyl)oxolan-2-yl]oxy]-6-methoxyoxane-2-carboxylate is sourced from PubChem (CID 56589769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).