(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol)

C16H38O15 — CID 173183556

IUPAC(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol)
SMILESCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C7H14O6.3C3H8O3/c1-3(9)5(11)7(13)6(12)4(10)2-8;3*4-1-3(6)2-5/h4-8,10-13H,2H2,1H3;3*3-6H,1-2H2/t4-,5+,6-,7-;;;/m1.../s1
InChIKeyFJNBCTOEUGUTMC-UJCSZFOKSA-N
MW470.47 g/mol
LogP-7.99
Rot. Bonds11

About (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol)

(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol) (PubChem CID 173183556) has the molecular formula C16H38O15 and a molecular weight of 470.47 g/mol. Its IUPAC name is (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol).

Molecular Properties

Compound Name(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol)
PubChem CID173183556
Molecular FormulaC16H38O15
Molecular Weight470.47 g/mol
Exact Mass470.22
IUPAC Name(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol)
SMILESCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C7H14O6.3C3H8O3/c1-3(9)5(11)7(13)6(12)4(10)2-8;3*4-1-3(6)2-5/h4-8,10-13H,2H2,1H3;3*3-6H,1-2H2/t4-,5+,6-,7-;;;/m1.../s1
InChIKeyFJNBCTOEUGUTMC-UJCSZFOKSA-N
XLogP-7.99
TPSA300.29 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.47
LogP ≤ 5-7.99
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Analyze (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol) with MolForge

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Related Compounds

(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)
CID 174325080
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
CID 174582302
tris(decanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
CID 158056245
ethane-1,2-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol
CID 161114526
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol)?
The IUPAC name of (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol) (CID 173183556) is (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol).
What is the SMILES notation for (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol)?
The canonical SMILES for (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol) is CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol)?
The InChIKey is FJNBCTOEUGUTMC-UJCSZFOKSA-N. The full InChI is InChI=1S/C7H14O6.3C3H8O3/c1-3(9)5(11)7(13)6(12)4(10)2-8;3*4-1-3(6)2-5/h4-8,10-13H,2H2,1H3;3*3-6H,1-2H2/t4-,5+,6-,7-;;;/m1.../s1.
What are the key properties of (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol)?
(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol) has a molecular weight of 470.47 g/mol, XLogP of -7.99, 11 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol) is sourced from PubChem (CID 173183556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).