[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate

C26H26Cl4O13 — CID 72696437

IUPAC[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate
SMILESO=C(OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)c3c(Cl)cccc3Cl)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H26Cl4O13/c27-9-3-1-4-10(28)15(9)23(37)39-7-13-17(31)19(33)21(35)25(41-13)43-26-22(36)20(34)18(32)14(42-26)8-40-24(38)16-11(29)5-2-6-12(16)30/h1-6,13-14,17-22,25-26,31-36H,7-8H2/t13-,14-,17-,18-,19+,20+,21-,22-,25-,26-/m1/s1
InChIKeyAFINUAKJZUIEAF-XAYPTDCESA-N
MW688.29 g/mol
LogP0.95
Rot. Bonds8

About [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate

[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate (PubChem CID 72696437) has the molecular formula C26H26Cl4O13 and a molecular weight of 688.29 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate
PubChem CID72696437
Molecular FormulaC26H26Cl4O13
Molecular Weight688.29 g/mol
Exact Mass686.01
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate
SMILESO=C(OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)c3c(Cl)cccc3Cl)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H26Cl4O13/c27-9-3-1-4-10(28)15(9)23(37)39-7-13-17(31)19(33)21(35)25(41-13)43-26-22(36)20(34)18(32)14(42-26)8-40-24(38)16-11(29)5-2-6-12(16)30/h1-6,13-14,17-22,25-26,31-36H,7-8H2/t13-,14-,17-,18-,19+,20+,21-,22-,25-,26-/m1/s1
InChIKeyAFINUAKJZUIEAF-XAYPTDCESA-N
XLogP0.95
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.29
LogP ≤ 50.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate (CID 72696437) is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate is O=C(OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)c3c(Cl)cccc3Cl)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1c(Cl)cccc1Cl.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate?
The InChIKey is AFINUAKJZUIEAF-XAYPTDCESA-N. The full InChI is InChI=1S/C26H26Cl4O13/c27-9-3-1-4-10(28)15(9)23(37)39-7-13-17(31)19(33)21(35)25(41-13)43-26-22(36)20(34)18(32)14(42-26)8-40-24(38)16-11(29)5-2-6-12(16)30/h1-6,13-14,17-22,25-26,31-36H,7-8H2/t13-,14-,17-,18-,19+,20+,21-,22-,25-,26-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate?
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate has a molecular weight of 688.29 g/mol, XLogP of 0.95, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate is sourced from PubChem (CID 72696437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).