methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C14H18O5 — CID 59924048

IUPACmethyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)OC1c1ccc(OC)cc1
InChIInChI=1S/C14H18O5/c1-14(2)18-11(12(19-14)13(15)17-4)9-5-7-10(16-3)8-6-9/h5-8,11-12H,1-4H3/t11?,12-/m0/s1
InChIKeyPAESGNWBIJGYMB-KIYNQFGBSA-N
MW266.29 g/mol
LogP2.06
Rot. Bonds3

About methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 59924048) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID59924048
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namemethyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)OC1c1ccc(OC)cc1
InChIInChI=1S/C14H18O5/c1-14(2)18-11(12(19-14)13(15)17-4)9-5-7-10(16-3)8-6-9/h5-8,11-12H,1-4H3/t11?,12-/m0/s1
InChIKeyPAESGNWBIJGYMB-KIYNQFGBSA-N
XLogP2.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 59924048) is methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@H]1OC(C)(C)OC1c1ccc(OC)cc1.
What is the InChIKey of methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is PAESGNWBIJGYMB-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H18O5/c1-14(2)18-11(12(19-14)13(15)17-4)9-5-7-10(16-3)8-6-9/h5-8,11-12H,1-4H3/t11?,12-/m0/s1.
What are the key properties of methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 59924048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).