(2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C23H25ClO10 — CID 97302369

IUPAC(2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(Oc1ccc([C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C23H25ClO10/c1-23(2,22(30)31)34-14-9-5-12(6-10-14)18(11-3-7-13(24)8-4-11)32-21-17(27)15(25)16(26)19(33-21)20(28)29/h3-10,15-19,21,25-27H,1-2H3,(H,28,29)(H,30,31)/t15-,16-,17+,18+,19-,21+/m0/s1
InChIKeyMYNDGFQJJNDCJU-YVTZDOGHSA-N
MW496.90 g/mol
LogP1.58
Rot. Bonds8

About (2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 97302369) has the molecular formula C23H25ClO10 and a molecular weight of 496.90 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID97302369
Molecular FormulaC23H25ClO10
Molecular Weight496.90 g/mol
Exact Mass496.11
IUPAC Name(2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(Oc1ccc([C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C23H25ClO10/c1-23(2,22(30)31)34-14-9-5-12(6-10-14)18(11-3-7-13(24)8-4-11)32-21-17(27)15(25)16(26)19(33-21)20(28)29/h3-10,15-19,21,25-27H,1-2H3,(H,28,29)(H,30,31)/t15-,16-,17+,18+,19-,21+/m0/s1
InChIKeyMYNDGFQJJNDCJU-YVTZDOGHSA-N
XLogP1.58
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.90
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 97302369) is (2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(Oc1ccc([C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is MYNDGFQJJNDCJU-YVTZDOGHSA-N. The full InChI is InChI=1S/C23H25ClO10/c1-23(2,22(30)31)34-14-9-5-12(6-10-14)18(11-3-7-13(24)8-4-11)32-21-17(27)15(25)16(26)19(33-21)20(28)29/h3-10,15-19,21,25-27H,1-2H3,(H,28,29)(H,30,31)/t15-,16-,17+,18+,19-,21+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 496.90 g/mol, XLogP of 1.58, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(S)-[4-(2-carboxypropan-2-yloxy)phenyl]-(4-chlorophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 97302369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).