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

C12H26O14 — CID 87324588

IUPAC(2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)OOC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H26O14/c13-1-3(15)5(17)7(19)9(21)11(23)25-26-12(24)10(22)8(20)6(18)4(16)2-14/h3-24H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12?/m1/s1
InChIKeyFESPXELKBSKLBH-CEFWLZECSA-N
MW394.33 g/mol
LogP-7.56
Rot. Bonds13

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

(2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol (PubChem CID 87324588) has the molecular formula C12H26O14 and a molecular weight of 394.33 g/mol. Its IUPAC name is (2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol
PubChem CID87324588
Molecular FormulaC12H26O14
Molecular Weight394.33 g/mol
Exact Mass394.13
IUPAC Name(2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)OOC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H26O14/c13-1-3(15)5(17)7(19)9(21)11(23)25-26-12(24)10(22)8(20)6(18)4(16)2-14/h3-24H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12?/m1/s1
InChIKeyFESPXELKBSKLBH-CEFWLZECSA-N
XLogP-7.56
TPSA261.22 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500394.33
LogP ≤ 5-7.56
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
(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
azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid
CID 174376651
[(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
CID 87266813
CID 87266813
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol?
The IUPAC name of (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) is (2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)OOC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol?
The InChIKey is FESPXELKBSKLBH-CEFWLZECSA-N. The full InChI is InChI=1S/C12H26O14/c13-1-3(15)5(17)7(19)9(21)11(23)25-26-12(24)10(22)8(20)6(18)4(16)2-14/h3-24H,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-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol?
(2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol has a molecular weight of 394.33 g/mol, XLogP of -7.56, 13 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 87324588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).