7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol

C12H25NO9 — CID 44514064

IUPAC7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol
SMILESOCC(O)C(O)C(O)C(O)C(O)CN1CC(O)C(O)C1CO
InChIInChI=1S/C12H25NO9/c14-3-5-9(19)6(16)1-13(5)2-7(17)10(20)12(22)11(21)8(18)4-15/h5-12,14-22H,1-4H2
InChIKeyJESOXKJITANEJT-UHFFFAOYSA-N
MW327.33 g/mol
LogP-5.82
Rot. Bonds8

About 7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol

7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol (PubChem CID 44514064) has the molecular formula C12H25NO9 and a molecular weight of 327.33 g/mol. Its IUPAC name is 7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol
PubChem CID44514064
Molecular FormulaC12H25NO9
Molecular Weight327.33 g/mol
Exact Mass327.15
IUPAC Name7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol
SMILESOCC(O)C(O)C(O)C(O)C(O)CN1CC(O)C(O)C1CO
InChIInChI=1S/C12H25NO9/c14-3-5-9(19)6(16)1-13(5)2-7(17)10(20)12(22)11(21)8(18)4-15/h5-12,14-22H,1-4H2
InChIKeyJESOXKJITANEJT-UHFFFAOYSA-N
XLogP-5.82
TPSA185.31 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.33
LogP ≤ 5-5.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid
CID 58990948
(2R,3R,4R)-1-[(2R)-2,4-dihydroxy-3-(trihydroxy-λ4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 131704206
[(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate
CID 59911479
(2S,3S,4S)-1,2-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67860397
(3R,4R,5R,6R)-1-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(3R,4R,5R,6R)-3,4,5,6-tetrahydroxyazepan-1-yl]hexyl]azepane-3,4,5,6-tetrol
CID 10672109
bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol
CID 159403758
(2R,3R,4R)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10103686
(2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10464837
(2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid
CID 123771663
(2S,3R,4R,5R)-1-[(2R)-2-hydroxy-2-[(4R,5R)-5-[(1R)-1-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 101096250
2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol
CID 68619981
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282

Frequently Asked Questions

What is the IUPAC name of 7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol?
The IUPAC name of 7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol (CID 44514064) is 7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol.
What is the SMILES notation for 7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol?
The canonical SMILES for 7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol is OCC(O)C(O)C(O)C(O)C(O)CN1CC(O)C(O)C1CO.
What is the InChIKey of 7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol?
The InChIKey is JESOXKJITANEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO9/c14-3-5-9(19)6(16)1-13(5)2-7(17)10(20)12(22)11(21)8(18)4-15/h5-12,14-22H,1-4H2.
What are the key properties of 7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol?
7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol has a molecular weight of 327.33 g/mol, XLogP of -5.82, 8 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 44514064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).