[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate

C13H18O8 — CID 67929190

IUPAC[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate
SMILESO=C(OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1
InChIInChI=1S/C13H18O8/c14-6-8(15)9(16)10(17)11(18)13(20)21-12(19)7-4-2-1-3-5-7/h1-5,8-11,13-18,20H,6H2/t8-,9-,10+,11-,13?/m1/s1
InChIKeyKUAFCOJSWWNFLN-TWEVDUBQSA-N
MW302.28 g/mol
LogP-2.40
Rot. Bonds7

About [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate

[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate (PubChem CID 67929190) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate
PubChem CID67929190
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate
SMILESO=C(OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1
InChIInChI=1S/C13H18O8/c14-6-8(15)9(16)10(17)11(18)13(20)21-12(19)7-4-2-1-3-5-7/h1-5,8-11,13-18,20H,6H2/t8-,9-,10+,11-,13?/m1/s1
InChIKeyKUAFCOJSWWNFLN-TWEVDUBQSA-N
XLogP-2.40
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.28
LogP ≤ 5-2.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate with MolForge

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Related Compounds

5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid
CID 174844227
benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 160746741
1,2-dihydroxybutyl benzoate
CID 140652937
(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
CID 174516706
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate
CID 87374468
[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-naphthalen-1-yloxyhexan-2-yl] benzoate
CID 10927761
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 175226370
benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one
CID 174331561
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate?
The IUPAC name of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate (CID 67929190) is [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate is O=C(OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate?
The InChIKey is KUAFCOJSWWNFLN-TWEVDUBQSA-N. The full InChI is InChI=1S/C13H18O8/c14-6-8(15)9(16)10(17)11(18)13(20)21-12(19)7-4-2-1-3-5-7/h1-5,8-11,13-18,20H,6H2/t8-,9-,10+,11-,13?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate?
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate has a molecular weight of 302.28 g/mol, XLogP of -2.40, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate is sourced from PubChem (CID 67929190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).