tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate

C19H22O10 — CID 6554364

IUPACtetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)OC(C(=O)OC)(C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C19H22O10/c1-24-11-8-6-10(7-9-11)14-12(15(20)25-2)13(16(21)26-3)19(29-14,17(22)27-4)18(23)28-5/h6-9,12-14H,1-5H3/t12-,13-,14+/m0/s1
InChIKeyCEZNEOSCPJMZRS-MELADBBJSA-N
MW410.38 g/mol
LogP0.43
Rot. Bonds6

About tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate

tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate (PubChem CID 6554364) has the molecular formula C19H22O10 and a molecular weight of 410.38 g/mol. Its IUPAC name is tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate
PubChem CID6554364
Molecular FormulaC19H22O10
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Nametetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)OC(C(=O)OC)(C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C19H22O10/c1-24-11-8-6-10(7-9-11)14-12(15(20)25-2)13(16(21)26-3)19(29-14,17(22)27-4)18(23)28-5/h6-9,12-14H,1-5H3/t12-,13-,14+/m0/s1
InChIKeyCEZNEOSCPJMZRS-MELADBBJSA-N
XLogP0.43
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (4R,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10635449
methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 59924048
dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate
CID 102073502
dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate
CID 95989688
methyl (2R,3R)-3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]oxirane-2-carboxylate
CID 15503779
ethyl 5-(4-methoxyphenyl)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842665
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
(2R,3S)-3-(4-methoxyphenyl)-N-methyloxirane-2-carboxamide
CID 57212777
methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate
CID 95988248
methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate
CID 11265546
dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate
CID 98545811

Frequently Asked Questions

What is the IUPAC name of tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate?
The IUPAC name of tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate (CID 6554364) is tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate.
What is the SMILES notation for tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate?
The canonical SMILES for tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate is COC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)OC(C(=O)OC)(C(=O)OC)[C@@H]1C(=O)OC.
What is the InChIKey of tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate?
The InChIKey is CEZNEOSCPJMZRS-MELADBBJSA-N. The full InChI is InChI=1S/C19H22O10/c1-24-11-8-6-10(7-9-11)14-12(15(20)25-2)13(16(21)26-3)19(29-14,17(22)27-4)18(23)28-5/h6-9,12-14H,1-5H3/t12-,13-,14+/m0/s1.
What are the key properties of tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate?
tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate has a molecular weight of 410.38 g/mol, XLogP of 0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate is sourced from PubChem (CID 6554364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).