[(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate

C24H26O8 — CID 71501514

IUPAC[(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
SMILESCOc1ccc(C(=O)C[C@H]2OC(C)(C)O[C@@H]2[C@@H](COC(=O)c2ccccc2)OC=O)cc1
InChIInChI=1S/C24H26O8/c1-24(2)31-20(13-19(26)16-9-11-18(28-3)12-10-16)22(32-24)21(30-15-25)14-29-23(27)17-7-5-4-6-8-17/h4-12,15,20-22H,13-14H2,1-3H3/t20-,21-,22+/m1/s1
InChIKeyLMFAJWKOQMAPQN-VSKRKVRLSA-N
MW442.46 g/mol
LogP3.19
Rot. Bonds10

About [(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate

[(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate (PubChem CID 71501514) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is [(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
PubChem CID71501514
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name[(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
SMILESCOc1ccc(C(=O)C[C@H]2OC(C)(C)O[C@@H]2[C@@H](COC(=O)c2ccccc2)OC=O)cc1
InChIInChI=1S/C24H26O8/c1-24(2)31-20(13-19(26)16-9-11-18(28-3)12-10-16)22(32-24)21(30-15-25)14-29-23(27)17-7-5-4-6-8-17/h4-12,15,20-22H,13-14H2,1-3H3/t20-,21-,22+/m1/s1
InChIKeyLMFAJWKOQMAPQN-VSKRKVRLSA-N
XLogP3.19
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate?
The IUPAC name of [(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate (CID 71501514) is [(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate.
What is the SMILES notation for [(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate?
The canonical SMILES for [(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate is COc1ccc(C(=O)C[C@H]2OC(C)(C)O[C@@H]2[C@@H](COC(=O)c2ccccc2)OC=O)cc1.
What is the InChIKey of [(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate?
The InChIKey is LMFAJWKOQMAPQN-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H26O8/c1-24(2)31-20(13-19(26)16-9-11-18(28-3)12-10-16)22(32-24)21(30-15-25)14-29-23(27)17-7-5-4-6-8-17/h4-12,15,20-22H,13-14H2,1-3H3/t20-,21-,22+/m1/s1.
What are the key properties of [(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate?
[(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate has a molecular weight of 442.46 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate is sourced from PubChem (CID 71501514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).