2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate

C21H20O11 — CID 123421696

IUPAC2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate
SMILESCOc1ccc(COC(=O)OCOC(=O)C(=O)OCOC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H20O11/c1-26-17-9-7-16(8-10-17)12-28-21(25)32-14-30-19(23)18(22)29-13-31-20(24)27-11-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3
InChIKeyRTLQYQRTWQSNAC-UHFFFAOYSA-N
MW448.38 g/mol
LogP2.70
Rot. Bonds9

About 2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate

2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate (PubChem CID 123421696) has the molecular formula C21H20O11 and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate.

Molecular Properties

Compound Name2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate
PubChem CID123421696
Molecular FormulaC21H20O11
Molecular Weight448.38 g/mol
Exact Mass448.10
IUPAC Name2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate
SMILESCOc1ccc(COC(=O)OCOC(=O)C(=O)OCOC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H20O11/c1-26-17-9-7-16(8-10-17)12-28-21(25)32-14-30-19(23)18(22)29-13-31-20(24)27-11-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3
InChIKeyRTLQYQRTWQSNAC-UHFFFAOYSA-N
XLogP2.70
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
9H-fluoren-9-ylmethyl (4-methoxyphenyl)methyl carbonate
CID 173166332
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
CID 177420239
(4-methoxyphenyl)methyl silylformate
CID 123289214
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate
CID 57363379

Frequently Asked Questions

What is the IUPAC name of 2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate?
The IUPAC name of 2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate (CID 123421696) is 2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate.
What is the SMILES notation for 2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate?
The canonical SMILES for 2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate is COc1ccc(COC(=O)OCOC(=O)C(=O)OCOC(=O)OCc2ccccc2)cc1.
What is the InChIKey of 2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate?
The InChIKey is RTLQYQRTWQSNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O11/c1-26-17-9-7-16(8-10-17)12-28-21(25)32-14-30-19(23)18(22)29-13-31-20(24)27-11-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3.
What are the key properties of 2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate?
2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate has a molecular weight of 448.38 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate is sourced from PubChem (CID 123421696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).