(2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C15H17ClN4O7 — CID 146019672

IUPAC(2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](O[C@@H](Cn2ncnn2)c2ccccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H17ClN4O7/c16-8-4-2-1-3-7(8)9(5-20-18-6-17-19-20)26-15-12(23)10(21)11(22)13(27-15)14(24)25/h1-4,6,9-13,15,21-23H,5H2,(H,24,25)/t9-,10-,11-,12+,13-,15+/m0/s1
InChIKeyRBPOVMMAONRLJK-QBOXMOKDSA-N
MW400.78 g/mol
LogP-1.02
Rot. Bonds6

About (2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146019672) has the molecular formula C15H17ClN4O7 and a molecular weight of 400.78 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID146019672
Molecular FormulaC15H17ClN4O7
Molecular Weight400.78 g/mol
Exact Mass400.08
IUPAC Name(2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](O[C@@H](Cn2ncnn2)c2ccccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H17ClN4O7/c16-8-4-2-1-3-7(8)9(5-20-18-6-17-19-20)26-15-12(23)10(21)11(22)13(27-15)14(24)25/h1-4,6,9-13,15,21-23H,5H2,(H,24,25)/t9-,10-,11-,12+,13-,15+/m0/s1
InChIKeyRBPOVMMAONRLJK-QBOXMOKDSA-N
XLogP-1.02
TPSA160.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146019672) is (2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](O[C@@H](Cn2ncnn2)c2ccccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RBPOVMMAONRLJK-QBOXMOKDSA-N. The full InChI is InChI=1S/C15H17ClN4O7/c16-8-4-2-1-3-7(8)9(5-20-18-6-17-19-20)26-15-12(23)10(21)11(22)13(27-15)14(24)25/h1-4,6,9-13,15,21-23H,5H2,(H,24,25)/t9-,10-,11-,12+,13-,15+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 400.78 g/mol, XLogP of -1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146019672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).