(1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol

C10H19ClO9 — CID 70420715

IUPAC(1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1OC(Cl)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19ClO9/c11-10-8(19)5(16)7(18)9(20-10)6(17)4(15)3(14)2(13)1-12/h2-10,12-19H,1H2/t2-,3+,4+,5+,6+,7+,8+,9-,10?/m1/s1
InChIKeyBIHOKZKNVXJVKV-MQRUHFSZSA-N
MW318.71 g/mol
LogP-4.53
Rot. Bonds5

About (1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol

(1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol (PubChem CID 70420715) has the molecular formula C10H19ClO9 and a molecular weight of 318.71 g/mol. Its IUPAC name is (1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol
PubChem CID70420715
Molecular FormulaC10H19ClO9
Molecular Weight318.71 g/mol
Exact Mass318.07
IUPAC Name(1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1OC(Cl)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19ClO9/c11-10-8(19)5(16)7(18)9(20-10)6(17)4(15)3(14)2(13)1-12/h2-10,12-19H,1H2/t2-,3+,4+,5+,6+,7+,8+,9-,10?/m1/s1
InChIKeyBIHOKZKNVXJVKV-MQRUHFSZSA-N
XLogP-4.53
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.71
LogP ≤ 5-4.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol with MolForge

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Related Compounds

hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol
CID 174522135
(3R,4S,5S,6R)-6-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxane-2,3,4,5-tetrol
CID 91197418
bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol
CID 159403758
(2R,3S,4R,5R)-1-[(2R,3R,4S,5S,6R)-5-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol
CID 141110892
(2S,3S,4S,5S,6R)-6-(1,2,3-trihydroxypropyl)oxane-2,3,4,5-tetrol
CID 70476129
(2R)-5-(1,2,3-trihydroxypropyl)oxolane-2,3,4-triol
CID 22887183
(3S,4R,5R)-5-[(1R,2R)-1,2,3-trihydroxypropyl]oxolane-2,3,4-triol
CID 67823819
(3R,4S,5R)-5-[(1R,2R)-1,2,3-trihydroxypropyl]oxolane-2,3,4-triol
CID 67824107
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
cyclohexane-1,2,3,4,5,6-hexol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 88608048

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol?
The IUPAC name of (1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol (CID 70420715) is (1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol.
What is the SMILES notation for (1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol?
The canonical SMILES for (1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol is OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1OC(Cl)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol?
The InChIKey is BIHOKZKNVXJVKV-MQRUHFSZSA-N. The full InChI is InChI=1S/C10H19ClO9/c11-10-8(19)5(16)7(18)9(20-10)6(17)4(15)3(14)2(13)1-12/h2-10,12-19H,1H2/t2-,3+,4+,5+,6+,7+,8+,9-,10?/m1/s1.
What are the key properties of (1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol?
(1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol has a molecular weight of 318.71 g/mol, XLogP of -4.53, 5 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-1-[(2R,3S,4S,5S)-6-chloro-3,4,5-trihydroxyoxan-2-yl]pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 70420715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).