[(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite

C7H12O12S — CID 171781121

IUPAC[(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite
SMILESO=C1OC(O)(OS(=O)O)[C@@](O)([C@H](O)[C@H](O)[C@@H](O)CO)O1
InChIInChI=1S/C7H12O12S/c8-1-2(9)3(10)4(11)6(13)7(14,19-20(15)16)18-5(12)17-6/h2-4,8-11,13-14H,1H2,(H,15,16)/t2-,3+,4+,6+,7?/m0/s1
InChIKeyKTHPXHOYEOTEKF-KXBGFPOOSA-N
MW320.23 g/mol
LogP-4.28
Rot. Bonds6

About [(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite

[(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite (PubChem CID 171781121) has the molecular formula C7H12O12S and a molecular weight of 320.23 g/mol. Its IUPAC name is [(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite.

Molecular Properties

Compound Name[(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite
PubChem CID171781121
Molecular FormulaC7H12O12S
Molecular Weight320.23 g/mol
Exact Mass320.00
IUPAC Name[(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite
SMILESO=C1OC(O)(OS(=O)O)[C@@](O)([C@H](O)[C@H](O)[C@@H](O)CO)O1
InChIInChI=1S/C7H12O12S/c8-1-2(9)3(10)4(11)6(13)7(14,19-20(15)16)18-5(12)17-6/h2-4,8-11,13-14H,1H2,(H,15,16)/t2-,3+,4+,6+,7?/m0/s1
InChIKeyKTHPXHOYEOTEKF-KXBGFPOOSA-N
XLogP-4.28
TPSA203.44 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500320.23
LogP ≤ 5-4.28
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[(1S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolane-4,5-dione
CID 154724110
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828
(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
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(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
(1R,2R,3S)-1-[(2R)-3-dodecyl-2,3-dihydroxyoxiran-2-yl]butane-1,2,3,4-tetrol
CID 139816430
(3S)-3,6-dihydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclohexane-1,2,4-trione
CID 91220418
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;phosphorous acid
CID 175778006
2,3,4,5,6-pentahydroxyhexanal;sulfurous acid
CID 135349987
CID 174569187
CID 174569187
(2S,3S,4R,5S)-1-fluorohexane-1,2,3,4,5,6-hexol
CID 100966761

Frequently Asked Questions

What is the IUPAC name of [(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite?
The IUPAC name of [(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite (CID 171781121) is [(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite.
What is the SMILES notation for [(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite?
The canonical SMILES for [(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite is O=C1OC(O)(OS(=O)O)[C@@](O)([C@H](O)[C@H](O)[C@@H](O)CO)O1.
What is the InChIKey of [(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite?
The InChIKey is KTHPXHOYEOTEKF-KXBGFPOOSA-N. The full InChI is InChI=1S/C7H12O12S/c8-1-2(9)3(10)4(11)6(13)7(14,19-20(15)16)18-5(12)17-6/h2-4,8-11,13-14H,1H2,(H,15,16)/t2-,3+,4+,6+,7?/m0/s1.
What are the key properties of [(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite?
[(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite has a molecular weight of 320.23 g/mol, XLogP of -4.28, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-4,5-dihydroxy-2-oxo-5-[(1R,2R,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolan-4-yl] hydrogen sulfite is sourced from PubChem (CID 171781121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).