methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate

C14H18O4 — CID 71088677

IUPACmethyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1OC(C)(C)OC1c1ccccc1
InChIInChI=1S/C14H18O4/c1-14(2)17-11(9-12(15)16-3)13(18-14)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-,13?/m0/s1
InChIKeyFLCCUWBPLPKSOS-AMGKYWFPSA-N
MW250.29 g/mol
LogP2.44
Rot. Bonds3

About methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate

methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate (PubChem CID 71088677) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate
PubChem CID71088677
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1OC(C)(C)OC1c1ccccc1
InChIInChI=1S/C14H18O4/c1-14(2)17-11(9-12(15)16-3)13(18-14)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-,13?/m0/s1
InChIKeyFLCCUWBPLPKSOS-AMGKYWFPSA-N
XLogP2.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate (CID 71088677) is methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate is COC(=O)C[C@@H]1OC(C)(C)OC1c1ccccc1.
What is the InChIKey of methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate?
The InChIKey is FLCCUWBPLPKSOS-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2)17-11(9-12(15)16-3)13(18-14)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-,13?/m0/s1.
What are the key properties of methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate?
methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate has a molecular weight of 250.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 71088677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).