dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate

C16H20O7 — CID 167836282

IUPACdimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCC2(O)CCOCC2)cc(C(=O)OC)c1
InChIInChI=1S/C16H20O7/c1-20-14(17)11-7-12(15(18)21-2)9-13(8-11)23-10-16(19)3-5-22-6-4-16/h7-9,19H,3-6,10H2,1-2H3
InChIKeyLXHIBINQEGDWTM-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.18
Rot. Bonds5

About dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate

dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate (PubChem CID 167836282) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate
PubChem CID167836282
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Namedimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCC2(O)CCOCC2)cc(C(=O)OC)c1
InChIInChI=1S/C16H20O7/c1-20-14(17)11-7-12(15(18)21-2)9-13(8-11)23-10-16(19)3-5-22-6-4-16/h7-9,19H,3-6,10H2,1-2H3
InChIKeyLXHIBINQEGDWTM-UHFFFAOYSA-N
XLogP1.18
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-ethylphenoxy)methyl]oxan-4-ol
CID 126703265
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
CID 23245644
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
4-[(4-aminophenoxy)methyl]oxan-4-ol
CID 123445715
5-[(4-hydroxyoxan-4-yl)methoxy]-1,3-dimethylbenzimidazol-2-one
CID 167822885
methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate
CID 67115136
4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol
CID 167959882
2-(3-ethylphenoxy)-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 79037319
2-(3,4-dimethoxyphenyl)-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 71788625
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate (CID 167836282) is dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OCC2(O)CCOCC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate?
The InChIKey is LXHIBINQEGDWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-20-14(17)11-7-12(15(18)21-2)9-13(8-11)23-10-16(19)3-5-22-6-4-16/h7-9,19H,3-6,10H2,1-2H3.
What are the key properties of dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate?
dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate has a molecular weight of 324.33 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 167836282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).