(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C14H21NO11 — CID 11304157

IUPAC(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1=N[C@H]2[C@@H](O1)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H21NO11/c1-3-15-5-10(6(17)4(2-16)24-13(5)23-3)25-14-9(20)7(18)8(19)11(26-14)12(21)22/h4-11,13-14,16-20H,2H2,1H3,(H,21,22)/t4-,5-,6-,7+,8+,9-,10-,11+,13+,14-/m1/s1
InChIKeyYBWOFFPFUISBME-WUFSIAPYSA-N
MW379.32 g/mol
LogP-3.84
Rot. Bonds4

About (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 11304157) has the molecular formula C14H21NO11 and a molecular weight of 379.32 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID11304157
Molecular FormulaC14H21NO11
Molecular Weight379.32 g/mol
Exact Mass379.11
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1=N[C@H]2[C@@H](O1)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H21NO11/c1-3-15-5-10(6(17)4(2-16)24-13(5)23-3)25-14-9(20)7(18)8(19)11(26-14)12(21)22/h4-11,13-14,16-20H,2H2,1H3,(H,21,22)/t4-,5-,6-,7+,8+,9-,10-,11+,13+,14-/m1/s1
InChIKeyYBWOFFPFUISBME-WUFSIAPYSA-N
XLogP-3.84
TPSA187.73 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500379.32
LogP ≤ 5-3.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]peroxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101146026
(2R,3S,5R)-2-[[(3aR,6S,7aS)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118200058
(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101266556
(2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101412977
(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-2-methyl-6-sulfooxy-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101380035
disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 101380032
[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate
CID 122419041
(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171749734
sodium (2S,3S,4S,5R,6R)-6-[[(3aS,5R,6S,7R,7aS)-6-hydroxy-5-(hydroxymethyl)-2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 101219006
sodium (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-prop-2-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 101263344
(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol
CID 171749727
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 54259202

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 11304157) is (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1=N[C@H]2[C@@H](O1)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is YBWOFFPFUISBME-WUFSIAPYSA-N. The full InChI is InChI=1S/C14H21NO11/c1-3-15-5-10(6(17)4(2-16)24-13(5)23-3)25-14-9(20)7(18)8(19)11(26-14)12(21)22/h4-11,13-14,16-20H,2H2,1H3,(H,21,22)/t4-,5-,6-,7+,8+,9-,10-,11+,13+,14-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 379.32 g/mol, XLogP of -3.84, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 11304157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).