(1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one

C13H26O11 — CID 158370527

IUPAC(1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one
SMILESO=C(CO)C(O)C(O)C(O)CO.OC[C@H]1C[C@@](O)(CO)C(O)[C@H]1O
InChIInChI=1S/C7H14O5.C6H12O6/c8-2-4-1-7(12,3-9)6(11)5(4)10;7-1-3(9)5(11)6(12)4(10)2-8/h4-6,8-12H,1-3H2;3,5-9,11-12H,1-2H2/t4-,5+,6?,7-;/m1./s1
InChIKeyGUOAQCWNGTZWIQ-HASCPWPMSA-N
MW358.34 g/mol
LogP-5.93
Rot. Bonds7

About (1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one

(1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 158370527) has the molecular formula C13H26O11 and a molecular weight of 358.34 g/mol. Its IUPAC name is (1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Name(1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID158370527
Molecular FormulaC13H26O11
Molecular Weight358.34 g/mol
Exact Mass358.15
IUPAC Name(1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one
SMILESO=C(CO)C(O)C(O)C(O)CO.OC[C@H]1C[C@@](O)(CO)C(O)[C@H]1O
InChIInChI=1S/C7H14O5.C6H12O6/c8-2-4-1-7(12,3-9)6(11)5(4)10;7-1-3(9)5(11)6(12)4(10)2-8/h4-6,8-12H,1-3H2;3,5-9,11-12H,1-2H2/t4-,5+,6?,7-;/m1./s1
InChIKeyGUOAQCWNGTZWIQ-HASCPWPMSA-N
XLogP-5.93
TPSA219.37 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500358.34
LogP ≤ 5-5.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 141491100
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
(1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 131719636
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
2-(oxiran-2-ylmethoxymethyl)oxirane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22319949
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
CID 22810842
3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174721607

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of (1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one (CID 158370527) is (1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for (1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for (1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one is O=C(CO)C(O)C(O)C(O)CO.OC[C@H]1C[C@@](O)(CO)C(O)[C@H]1O.
What is the InChIKey of (1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is GUOAQCWNGTZWIQ-HASCPWPMSA-N. The full InChI is InChI=1S/C7H14O5.C6H12O6/c8-2-4-1-7(12,3-9)6(11)5(4)10;7-1-3(9)5(11)6(12)4(10)2-8/h4-6,8-12H,1-3H2;3,5-9,11-12H,1-2H2/t4-,5+,6?,7-;/m1./s1.
What are the key properties of (1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one?
(1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 358.34 g/mol, XLogP of -5.93, 7 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3-triol;1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 158370527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).