5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid

C18H21NO10 — CID 146662946

IUPAC5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid
SMILESCC(=O)O[C@H]1[C@@H](Oc2ccc(N)cc2C(=O)O)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H21NO10/c1-8(20)26-14-7-25-18(16(28-10(3)22)15(14)27-9(2)21)29-13-5-4-11(19)6-12(13)17(23)24/h4-6,14-16,18H,7,19H2,1-3H3,(H,23,24)/t14-,15-,16-,18-/m1/s1
InChIKeyYUKDCQOSDHQSKI-YFHUEUNASA-N
MW411.36 g/mol
LogP0.50
Rot. Bonds6

About 5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid

5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid (PubChem CID 146662946) has the molecular formula C18H21NO10 and a molecular weight of 411.36 g/mol. Its IUPAC name is 5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid
PubChem CID146662946
Molecular FormulaC18H21NO10
Molecular Weight411.36 g/mol
Exact Mass411.12
IUPAC Name5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid
SMILESCC(=O)O[C@H]1[C@@H](Oc2ccc(N)cc2C(=O)O)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H21NO10/c1-8(20)26-14-7-25-18(16(28-10(3)22)15(14)27-9(2)21)29-13-5-4-11(19)6-12(13)17(23)24/h4-6,14-16,18H,7,19H2,1-3H3,(H,23,24)/t14-,15-,16-,18-/m1/s1
InChIKeyYUKDCQOSDHQSKI-YFHUEUNASA-N
XLogP0.50
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid?
The IUPAC name of 5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid (CID 146662946) is 5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid?
The canonical SMILES for 5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid is CC(=O)O[C@H]1[C@@H](Oc2ccc(N)cc2C(=O)O)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of 5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid?
The InChIKey is YUKDCQOSDHQSKI-YFHUEUNASA-N. The full InChI is InChI=1S/C18H21NO10/c1-8(20)26-14-7-25-18(16(28-10(3)22)15(14)27-9(2)21)29-13-5-4-11(19)6-12(13)17(23)24/h4-6,14-16,18H,7,19H2,1-3H3,(H,23,24)/t14-,15-,16-,18-/m1/s1.
What are the key properties of 5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid?
5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid has a molecular weight of 411.36 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 146662946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).