6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid

C15H13Cl2NO7 — CID 100926517

IUPAC6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C15H13Cl2NO7/c16-7-1-5-9(2-8(7)17)18(3-6(11(5)20)15(23)24)14-13(22)12(21)10(4-19)25-14/h1-3,10,12-14,19,21-22H,4H2,(H,23,24)/t10-,12-,13-,14-/m1/s1
InChIKeyHGCYMWSCFIUSKJ-FMKGYKFTSA-N
MW390.18 g/mol
LogP0.62
Rot. Bonds3

About 6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid

6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 100926517) has the molecular formula C15H13Cl2NO7 and a molecular weight of 390.18 g/mol. Its IUPAC name is 6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID100926517
Molecular FormulaC15H13Cl2NO7
Molecular Weight390.18 g/mol
Exact Mass389.01
IUPAC Name6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C15H13Cl2NO7/c16-7-1-5-9(2-8(7)17)18(3-6(11(5)20)15(23)24)14-13(22)12(21)10(4-19)25-14/h1-3,10,12-14,19,21-22H,4H2,(H,23,24)/t10-,12-,13-,14-/m1/s1
InChIKeyHGCYMWSCFIUSKJ-FMKGYKFTSA-N
XLogP0.62
TPSA129.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
(2S,3S,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3058094
2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde
CID 21149142
(2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175115335
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
CID 87255531
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethylamino)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 59821914
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylic acid
CID 54685817
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide
CID 46877281
5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 3001763

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 100926517) is 6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc2c1=O.
What is the InChIKey of 6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is HGCYMWSCFIUSKJ-FMKGYKFTSA-N. The full InChI is InChI=1S/C15H13Cl2NO7/c16-7-1-5-9(2-8(7)17)18(3-6(11(5)20)15(23)24)14-13(22)12(21)10(4-19)25-14/h1-3,10,12-14,19,21-22H,4H2,(H,23,24)/t10-,12-,13-,14-/m1/s1.
What are the key properties of 6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid?
6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 390.18 g/mol, XLogP of 0.62, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 100926517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).