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

C13H26O15 — CID 87374468

IUPAC[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate
SMILESO=C(OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H26O15/c14-1-3(16)5(18)7(20)9(22)11(24)27-13(26)28-12(25)10(23)8(21)6(19)4(17)2-15/h3-12,14-25H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+,11?,12?/m1/s1
InChIKeyLJRIVAOTDZQFAG-CGOCACDDSA-N
MW422.34 g/mol
LogP-7.35
Rot. Bonds12

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

[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate (PubChem CID 87374468) has the molecular formula C13H26O15 and a molecular weight of 422.34 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate
PubChem CID87374468
Molecular FormulaC13H26O15
Molecular Weight422.34 g/mol
Exact Mass422.13
IUPAC Name[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate
SMILESO=C(OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H26O15/c14-1-3(16)5(18)7(20)9(22)11(24)27-13(26)28-12(25)10(23)8(21)6(19)4(17)2-15/h3-12,14-25H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+,11?,12?/m1/s1
InChIKeyLJRIVAOTDZQFAG-CGOCACDDSA-N
XLogP-7.35
TPSA278.29 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500422.34
LogP ≤ 5-7.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate
CID 174606028
(2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol
CID 87324588
(Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid
CID 88724547
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate
CID 67929190
5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid
CID 174844227
(2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol
CID 91131022
heptane-1,2,3,4,5,6,7-heptol;hydrochloride
CID 126649386
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290
(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate?
The IUPAC name of [(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) is [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate.
What is the SMILES notation for [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate?
The canonical SMILES for [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate is O=C(OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate?
The InChIKey is LJRIVAOTDZQFAG-CGOCACDDSA-N. The full InChI is InChI=1S/C13H26O15/c14-1-3(16)5(18)7(20)9(22)11(24)27-13(26)28-12(25)10(23)8(21)6(19)4(17)2-15/h3-12,14-25H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+,11?,12?/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate?
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate has a molecular weight of 422.34 g/mol, XLogP of -7.35, 12 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate is sourced from PubChem (CID 87374468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).