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

C7H14O12S — CID 174606028

IUPAC[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate
SMILESO=C(OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OS(=O)(=O)O
InChIInChI=1S/C7H14O12S/c8-1-2(9)3(10)4(11)5(12)6(13)18-7(14)19-20(15,16)17/h2-6,8-13H,1H2,(H,15,16,17)/t2-,3-,4+,5+,6?/m1/s1
InChIKeyPHPSHWMBGCYRLM-QTVWNMPRSA-N
MW322.24 g/mol
LogP-4.30
Rot. Bonds7

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

[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate (PubChem CID 174606028) has the molecular formula C7H14O12S and a molecular weight of 322.24 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate
PubChem CID174606028
Molecular FormulaC7H14O12S
Molecular Weight322.24 g/mol
Exact Mass322.02
IUPAC Name[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate
SMILESO=C(OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OS(=O)(=O)O
InChIInChI=1S/C7H14O12S/c8-1-2(9)3(10)4(11)5(12)6(13)18-7(14)19-20(15,16)17/h2-6,8-13H,1H2,(H,15,16,17)/t2-,3-,4+,5+,6?/m1/s1
InChIKeyPHPSHWMBGCYRLM-QTVWNMPRSA-N
XLogP-4.30
TPSA211.28 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500322.24
LogP ≤ 5-4.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

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Related Compounds

[(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
sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate
CID 90098083
azane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;sulfuric acid
CID 175470140
(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
trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate
CID 173180336
[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174384269
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;hydroiodide
CID 126649290

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate?
The IUPAC name of [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate (CID 174606028) is [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate.
What is the SMILES notation for [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate?
The canonical SMILES for [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate is O=C(OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OS(=O)(=O)O.
What is the InChIKey of [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate?
The InChIKey is PHPSHWMBGCYRLM-QTVWNMPRSA-N. The full InChI is InChI=1S/C7H14O12S/c8-1-2(9)3(10)4(11)5(12)6(13)18-7(14)19-20(15,16)17/h2-6,8-13H,1H2,(H,15,16,17)/t2-,3-,4+,5+,6?/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate?
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate has a molecular weight of 322.24 g/mol, XLogP of -4.30, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate is sourced from PubChem (CID 174606028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).