2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid

C32H34O19 — CID 53315792

IUPAC2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OC(=O)c3ccccc3C(=O)O)[C@H](O)O[C@@H]2COC(C)=O)[C@H](O)[C@@H](OC(=O)c2ccccc2C(=O)O)[C@@H]1O
InChIInChI=1S/C32H34O19/c1-13(33)45-11-19-21(35)25(49-29(42)17-9-5-3-7-15(17)27(38)39)23(37)32(48-19)51-24-20(12-46-14(2)34)47-31(44)26(22(24)36)50-30(43)18-10-6-4-8-16(18)28(40)41/h3-10,19-26,31-32,35-37,44H,11-12H2,1-2H3,(H,38,39)(H,40,41)/t19-,20-,21-,22+,23-,24-,25+,26-,31-,32+/m1/s1
InChIKeyDMNFZTKVDDFCQE-WJXNTJCASA-N
MW722.61 g/mol
LogP-1.13
Rot. Bonds12

About 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid

2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid (PubChem CID 53315792) has the molecular formula C32H34O19 and a molecular weight of 722.61 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid
PubChem CID53315792
Molecular FormulaC32H34O19
Molecular Weight722.61 g/mol
Exact Mass722.17
IUPAC Name2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OC(=O)c3ccccc3C(=O)O)[C@H](O)O[C@@H]2COC(C)=O)[C@H](O)[C@@H](OC(=O)c2ccccc2C(=O)O)[C@@H]1O
InChIInChI=1S/C32H34O19/c1-13(33)45-11-19-21(35)25(49-29(42)17-9-5-3-7-15(17)27(38)39)23(37)32(48-19)51-24-20(12-46-14(2)34)47-31(44)26(22(24)36)50-30(43)18-10-6-4-8-16(18)28(40)41/h3-10,19-26,31-32,35-37,44H,11-12H2,1-2H3,(H,38,39)(H,40,41)/t19-,20-,21-,22+,23-,24-,25+,26-,31-,32+/m1/s1
InChIKeyDMNFZTKVDDFCQE-WJXNTJCASA-N
XLogP-1.13
TPSA288.41 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.61
LogP ≤ 5-1.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid?
The IUPAC name of 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid (CID 53315792) is 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid?
The canonical SMILES for 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OC(=O)c3ccccc3C(=O)O)[C@H](O)O[C@@H]2COC(C)=O)[C@H](O)[C@@H](OC(=O)c2ccccc2C(=O)O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid?
The InChIKey is DMNFZTKVDDFCQE-WJXNTJCASA-N. The full InChI is InChI=1S/C32H34O19/c1-13(33)45-11-19-21(35)25(49-29(42)17-9-5-3-7-15(17)27(38)39)23(37)32(48-19)51-24-20(12-46-14(2)34)47-31(44)26(22(24)36)50-30(43)18-10-6-4-8-16(18)28(40)41/h3-10,19-26,31-32,35-37,44H,11-12H2,1-2H3,(H,38,39)(H,40,41)/t19-,20-,21-,22+,23-,24-,25+,26-,31-,32+/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid?
2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid has a molecular weight of 722.61 g/mol, XLogP of -1.13, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid is sourced from PubChem (CID 53315792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).