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

C16H18O8 — CID 11089039

IUPAC3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]butyl]-6-(hydroxymethyl)pyran-4-one
SMILESCCCC(c1oc(CO)cc(=O)c1O)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C16H18O8/c1-2-3-10(15-13(21)11(19)4-8(6-17)23-15)16-14(22)12(20)5-9(7-18)24-16/h4-5,10,17-18,21-22H,2-3,6-7H2,1H3
InChIKeyXVAPPZDRRCZRTQ-UHFFFAOYSA-N
MW338.31 g/mol
LogP0.92
Rot. Bonds6

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

3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]butyl]-6-(hydroxymethyl)pyran-4-one (PubChem CID 11089039) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]butyl]-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]butyl]-6-(hydroxymethyl)pyran-4-one
PubChem CID11089039
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]butyl]-6-(hydroxymethyl)pyran-4-one
SMILESCCCC(c1oc(CO)cc(=O)c1O)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C16H18O8/c1-2-3-10(15-13(21)11(19)4-8(6-17)23-15)16-14(22)12(20)5-9(7-18)24-16/h4-5,10,17-18,21-22H,2-3,6-7H2,1H3
InChIKeyXVAPPZDRRCZRTQ-UHFFFAOYSA-N
XLogP0.92
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Dikojiacid B
CID 85692821
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
6,6'-(Pentane-1,1-diyl)bis(5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one)
CID 139083307
3-Hydroxy-6-(hydroxymethyl)-2-(3-methylbut-3-en-2-yl)pyran-4-one
CID 117838188
3-Hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one
CID 142476474
3-Hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane
CID 161179594
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
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]butyl]-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]butyl]-6-(hydroxymethyl)pyran-4-one (CID 11089039) is 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]butyl]-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]butyl]-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]butyl]-6-(hydroxymethyl)pyran-4-one is CCCC(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]butyl]-6-(hydroxymethyl)pyran-4-one?
The InChIKey is XVAPPZDRRCZRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O8/c1-2-3-10(15-13(21)11(19)4-8(6-17)23-15)16-14(22)12(20)5-9(7-18)24-16/h4-5,10,17-18,21-22H,2-3,6-7H2,1H3.
What are the key properties of 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]butyl]-6-(hydroxymethyl)pyran-4-one?
3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]butyl]-6-(hydroxymethyl)pyran-4-one has a molecular weight of 338.31 g/mol, XLogP of 0.92, 6 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]butyl]-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 11089039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).