(1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

C11H17NO9 — CID 140507952

IUPAC(1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
SMILESO=C(CO)N[C@H]1[C@H]2OC(C(=O)O)(C[C@@H]1O)O[C@@H]2[C@H](O)CO
InChIInChI=1S/C11H17NO9/c13-2-5(16)8-9-7(12-6(17)3-14)4(15)1-11(20-8,21-9)10(18)19/h4-5,7-9,13-16H,1-3H2,(H,12,17)(H,18,19)/t4-,5+,7+,8+,9+,11?/m0/s1
InChIKeyCBSKVDDQKSMPQJ-PGIATKPXSA-N
MW307.26 g/mol
LogP-3.85
Rot. Bonds5

About (1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

(1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (PubChem CID 140507952) has the molecular formula C11H17NO9 and a molecular weight of 307.26 g/mol. Its IUPAC name is (1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
PubChem CID140507952
Molecular FormulaC11H17NO9
Molecular Weight307.26 g/mol
Exact Mass307.09
IUPAC Name(1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
SMILESO=C(CO)N[C@H]1[C@H]2OC(C(=O)O)(C[C@@H]1O)O[C@@H]2[C@H](O)CO
InChIInChI=1S/C11H17NO9/c13-2-5(16)8-9-7(12-6(17)3-14)4(15)1-11(20-8,21-9)10(18)19/h4-5,7-9,13-16H,1-3H2,(H,12,17)(H,18,19)/t4-,5+,7+,8+,9+,11?/m0/s1
InChIKeyCBSKVDDQKSMPQJ-PGIATKPXSA-N
XLogP-3.85
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.26
LogP ≤ 5-3.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid with MolForge

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Related Compounds

(2S,4S,5S,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 93044160
(4S,5R,6R)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174495811
(4S,5R,6R)-5-(butanoylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174311492
(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
CID 156617453
(2S,4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91860399
6-(2-acetyloxy-1-hydroxybutyl)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
CID 90892657
(2R,4R)-6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 174067243
(4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 155539835
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-phenylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 22878205
(4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 121291148
(4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174692764
2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
CID 126761088

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The IUPAC name of (1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (CID 140507952) is (1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The canonical SMILES for (1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid is O=C(CO)N[C@H]1[C@H]2OC(C(=O)O)(C[C@@H]1O)O[C@@H]2[C@H](O)CO.
What is the InChIKey of (1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The InChIKey is CBSKVDDQKSMPQJ-PGIATKPXSA-N. The full InChI is InChI=1S/C11H17NO9/c13-2-5(16)8-9-7(12-6(17)3-14)4(15)1-11(20-8,21-9)10(18)19/h4-5,7-9,13-16H,1-3H2,(H,12,17)(H,18,19)/t4-,5+,7+,8+,9+,11?/m0/s1.
What are the key properties of (1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
(1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid has a molecular weight of 307.26 g/mol, XLogP of -3.85, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid is sourced from PubChem (CID 140507952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).