(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol

C21H26ClNO10 — CID 158590342

IUPAC(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O.Oc1ccc(Cl)c2ccccc12
InChIInChI=1S/C11H19NO9.C10H7ClO/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);1-6,12H/t5-,6+,7+,8+,9+,11?;/m0./s1
InChIKeyHUJFFDWYLQOPMF-SGBOKBNOSA-N
MW487.89 g/mol
LogP-0.67
Rot. Bonds5

About (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol

(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol (PubChem CID 158590342) has the molecular formula C21H26ClNO10 and a molecular weight of 487.89 g/mol. Its IUPAC name is (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol.

Molecular Properties

Compound Name(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol
PubChem CID158590342
Molecular FormulaC21H26ClNO10
Molecular Weight487.89 g/mol
Exact Mass487.12
IUPAC Name(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O.Oc1ccc(Cl)c2ccccc12
InChIInChI=1S/C11H19NO9.C10H7ClO/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);1-6,12H/t5-,6+,7+,8+,9+,11?;/m0./s1
InChIKeyHUJFFDWYLQOPMF-SGBOKBNOSA-N
XLogP-0.67
TPSA197.01 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.89
LogP ≤ 5-0.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol with MolForge

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Related Compounds

(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-phenylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 22878205
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2,2,2-trideuterioacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71312959
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal
CID 175402099
5-acetamido-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58860466
(2R,4R,5R,6R)-5-acetamido-6-[(1R,2S)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 10335605

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol?
The IUPAC name of (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol (CID 158590342) is (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol.
What is the SMILES notation for (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol?
The canonical SMILES for (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O.Oc1ccc(Cl)c2ccccc12.
What is the InChIKey of (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol?
The InChIKey is HUJFFDWYLQOPMF-SGBOKBNOSA-N. The full InChI is InChI=1S/C11H19NO9.C10H7ClO/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);1-6,12H/t5-,6+,7+,8+,9+,11?;/m0./s1.
What are the key properties of (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol?
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol has a molecular weight of 487.89 g/mol, XLogP of -0.67, 5 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;4-chloronaphthalen-1-ol is sourced from PubChem (CID 158590342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).