(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene

C12H26O9 — CID 137407803

IUPAC(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene
SMILESC=CC.O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO.OCC(O)CO
InChIInChI=1S/C6H12O6.C3H8O3.C3H6/c7-1-3(9)5(11)6(12)4(10)2-8;4-1-3(6)2-5;1-3-2/h3,5-9,11-12H,1-2H2;3-6H,1-2H2;3H,1H2,2H3/t3-,5+,6+;;/m1../s1
InChIKeyRDGNLQRURGBNSV-BDYUXSNWSA-N
MW314.33 g/mol
LogP-3.85
Rot. Bonds7

About (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene

(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene (PubChem CID 137407803) has the molecular formula C12H26O9 and a molecular weight of 314.33 g/mol. Its IUPAC name is (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene.

Molecular Properties

Compound Name(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene
PubChem CID137407803
Molecular FormulaC12H26O9
Molecular Weight314.33 g/mol
Exact Mass314.16
IUPAC Name(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene
SMILESC=CC.O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO.OCC(O)CO
InChIInChI=1S/C6H12O6.C3H8O3.C3H6/c7-1-3(9)5(11)6(12)4(10)2-8;4-1-3(6)2-5;1-3-2/h3,5-9,11-12H,1-2H2;3-6H,1-2H2;3H,1H2,2H3/t3-,5+,6+;;/m1../s1
InChIKeyRDGNLQRURGBNSV-BDYUXSNWSA-N
XLogP-3.85
TPSA178.91 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.33
LogP ≤ 5-3.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene with MolForge

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Related Compounds

1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene
CID 137407804
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide
CID 87643874
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
CID 22810842
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782
guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87184988
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223
bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
CID 174367583

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene?
The IUPAC name of (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene (CID 137407803) is (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene.
What is the SMILES notation for (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene?
The canonical SMILES for (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene is C=CC.O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO.OCC(O)CO.
What is the InChIKey of (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene?
The InChIKey is RDGNLQRURGBNSV-BDYUXSNWSA-N. The full InChI is InChI=1S/C6H12O6.C3H8O3.C3H6/c7-1-3(9)5(11)6(12)4(10)2-8;4-1-3(6)2-5;1-3-2/h3,5-9,11-12H,1-2H2;3-6H,1-2H2;3H,1H2,2H3/t3-,5+,6+;;/m1../s1.
What are the key properties of (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene?
(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene has a molecular weight of 314.33 g/mol, XLogP of -3.85, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene is sourced from PubChem (CID 137407803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).