4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one

C22H28O8 — CID 101012998

IUPAC4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C(CCCCOC2CCCCO2)c2c(O)cc(C)oc2=O)c(=O)o1
InChIInChI=1S/C22H28O8/c1-13-11-16(23)19(21(25)29-13)15(20-17(24)12-14(2)30-22(20)26)7-3-5-9-27-18-8-4-6-10-28-18/h11-12,15,18,23-24H,3-10H2,1-2H3
InChIKeyNFMLSBUFQRONBM-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.47
Rot. Bonds8

About 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one

4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one (PubChem CID 101012998) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one
PubChem CID101012998
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C(CCCCOC2CCCCO2)c2c(O)cc(C)oc2=O)c(=O)o1
InChIInChI=1S/C22H28O8/c1-13-11-16(23)19(21(25)29-13)15(20-17(24)12-14(2)30-22(20)26)7-3-5-9-27-18-8-4-6-10-28-18/h11-12,15,18,23-24H,3-10H2,1-2H3
InChIKeyNFMLSBUFQRONBM-UHFFFAOYSA-N
XLogP3.47
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one (CID 101012998) is 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one is Cc1cc(O)c(C(CCCCOC2CCCCO2)c2c(O)cc(C)oc2=O)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one?
The InChIKey is NFMLSBUFQRONBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O8/c1-13-11-16(23)19(21(25)29-13)15(20-17(24)12-14(2)30-22(20)26)7-3-5-9-27-18-8-4-6-10-28-18/h11-12,15,18,23-24H,3-10H2,1-2H3.
What are the key properties of 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one?
4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one has a molecular weight of 420.46 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one is sourced from PubChem (CID 101012998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).