3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one

C17H20O8 — CID 139083307

IUPAC3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one
SMILESCCCCC(c1oc(CO)cc(=O)c1O)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C17H20O8/c1-2-3-4-11(16-14(22)12(20)5-9(7-18)24-16)17-15(23)13(21)6-10(8-19)25-17/h5-6,11,18-19,22-23H,2-4,7-8H2,1H3
InChIKeyJXMCVLVINXWKOK-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.31
Rot. Bonds7

About 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one

3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one (PubChem CID 139083307) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one
PubChem CID139083307
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one
SMILESCCCCC(c1oc(CO)cc(=O)c1O)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C17H20O8/c1-2-3-4-11(16-14(22)12(20)5-9(7-18)24-16)17-15(23)13(21)6-10(8-19)25-17/h5-6,11,18-19,22-23H,2-4,7-8H2,1H3
InChIKeyJXMCVLVINXWKOK-UHFFFAOYSA-N
XLogP1.31
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-Hydroxy-2-(1-hydroxypentyl)-6-methylpyran-4-one
CID 145981456
3-Hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]butyl]-6-(hydroxymethyl)pyran-4-one
CID 11089039
3-Hydroxy-6-(hydroxymethyl)-2-(3-methylidenehept-6-en-2-yl)pyran-4-one
CID 11118477
3-Hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one
CID 15699630
3-Hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one
CID 15809061
3-Hydroxy-6-(hydroxymethyl)-2-(1-hydroxypentyl)pyran-4-one
CID 21843404
3-Hydroxy-6-(hydroxymethyl)-2-pentylpyran-4-one
CID 21843405
3-Hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]undecyl]-6-(hydroxymethyl)pyran-4-one
CID 66572010
2-(Hydroxymethyl)-5-(2-methylpentoxy)pyran-4-one
CID 79868813
5-(2-Ethylhexoxy)-2-(hydroxymethyl)pyran-4-one
CID 79869295
2-(Hydroxymethyl)-5-(4-methylpentoxy)pyran-4-one
CID 83157630

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one (CID 139083307) is 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one is CCCCC(c1oc(CO)cc(=O)c1O)c1oc(CO)cc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one?
The InChIKey is JXMCVLVINXWKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O8/c1-2-3-4-11(16-14(22)12(20)5-9(7-18)24-16)17-15(23)13(21)6-10(8-19)25-17/h5-6,11,18-19,22-23H,2-4,7-8H2,1H3.
What are the key properties of 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one?
3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one has a molecular weight of 352.34 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]pentyl]-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 139083307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).