ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate

C17H22O6 — CID 145340609

IUPACethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate
SMILESCC.CC.O=C(OCc1cc(=O)c(O)co1)c1ccccc1O
InChIInChI=1S/C13H10O6.2C2H6/c14-10-4-2-1-3-9(10)13(17)19-6-8-5-11(15)12(16)7-18-8;2*1-2/h1-5,7,14,16H,6H2;2*1-2H3
InChIKeyIXXFKBYXRLLTRN-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.46
Rot. Bonds3

About ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate

ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate (PubChem CID 145340609) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate.

Molecular Properties

Compound Nameethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate
PubChem CID145340609
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Nameethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate
SMILESCC.CC.O=C(OCc1cc(=O)c(O)co1)c1ccccc1O
InChIInChI=1S/C13H10O6.2C2H6/c14-10-4-2-1-3-9(10)13(17)19-6-8-5-11(15)12(16)7-18-8;2*1-2/h1-5,7,14,16H,6H2;2*1-2H3
InChIKeyIXXFKBYXRLLTRN-UHFFFAOYSA-N
XLogP3.46
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate?
The IUPAC name of ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate (CID 145340609) is ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate.
What is the SMILES notation for ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate?
The canonical SMILES for ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate is CC.CC.O=C(OCc1cc(=O)c(O)co1)c1ccccc1O.
What is the InChIKey of ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate?
The InChIKey is IXXFKBYXRLLTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O6.2C2H6/c14-10-4-2-1-3-9(10)13(17)19-6-8-5-11(15)12(16)7-18-8;2*1-2/h1-5,7,14,16H,6H2;2*1-2H3.
What are the key properties of ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate?
ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate has a molecular weight of 322.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate is sourced from PubChem (CID 145340609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).