2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate

C21H18O10 — CID 45113312

IUPAC2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate
SMILESCOC(=O)c1cc(C(=O)Oc2ccccc2)c(C(=O)OC)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C21H18O10/c1-27-17(22)12-10-13(18(23)31-11-8-6-5-7-9-11)15(20(25)29-3)16(21(26)30-4)14(12)19(24)28-2/h5-10H,1-4H3
InChIKeyRVLSLBVXSVADBV-UHFFFAOYSA-N
MW430.37 g/mol
LogP2.05
Rot. Bonds6

About 2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate

2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate (PubChem CID 45113312) has the molecular formula C21H18O10 and a molecular weight of 430.37 g/mol. Its IUPAC name is 2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate.

Molecular Properties

Compound Name2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate
PubChem CID45113312
Molecular FormulaC21H18O10
Molecular Weight430.37 g/mol
Exact Mass430.09
IUPAC Name2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate
SMILESCOC(=O)c1cc(C(=O)Oc2ccccc2)c(C(=O)OC)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C21H18O10/c1-27-17(22)12-10-13(18(23)31-11-8-6-5-7-9-11)15(20(25)29-3)16(21(26)30-4)14(12)19(24)28-2/h5-10H,1-4H3
InChIKeyRVLSLBVXSVADBV-UHFFFAOYSA-N
XLogP2.05
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
diphenyl 4-methoxybenzene-1,2-dicarboxylate
CID 21306237
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
1-O-methyl 2-O-phenyl 3-(dimethylamino)-4,5-diethylbenzene-1,2-dicarboxylate
CID 174592671
ethane;methyl phenyl carbonate
CID 91113838
carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate
CID 159882393
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate
CID 154094217
phenyl 2-acetylbenzoate
CID 102060857
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate
CID 139914532
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of 2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate?
The IUPAC name of 2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate (CID 45113312) is 2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate.
What is the SMILES notation for 2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate?
The canonical SMILES for 2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate is COC(=O)c1cc(C(=O)Oc2ccccc2)c(C(=O)OC)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of 2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate?
The InChIKey is RVLSLBVXSVADBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O10/c1-27-17(22)12-10-13(18(23)31-11-8-6-5-7-9-11)15(20(25)29-3)16(21(26)30-4)14(12)19(24)28-2/h5-10H,1-4H3.
What are the key properties of 2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate?
2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate has a molecular weight of 430.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate is sourced from PubChem (CID 45113312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).