ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate

C19H28O5 — CID 134836902

IUPACethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate
SMILESCCOC(=O)C(C)(C)[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H28O5/c1-6-21-17(20)18(2,3)16(15-13-23-19(4,5)24-15)22-12-14-10-8-7-9-11-14/h7-11,15-16H,6,12-13H2,1-5H3/t15-,16-/m1/s1
InChIKeyXCPGIISRNIZJSQ-HZPDHXFCSA-N
MW336.43 g/mol
LogP3.31
Rot. Bonds7

About ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate

ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate (PubChem CID 134836902) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate
PubChem CID134836902
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Nameethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate
SMILESCCOC(=O)C(C)(C)[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H28O5/c1-6-21-17(20)18(2,3)16(15-13-23-19(4,5)24-15)22-12-14-10-8-7-9-11-14/h7-11,15-16H,6,12-13H2,1-5H3/t15-,16-/m1/s1
InChIKeyXCPGIISRNIZJSQ-HZPDHXFCSA-N
XLogP3.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate with MolForge

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Related Compounds

Diethyl 2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 496418
Dimethyl (4R,5R)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 719737
(3R,4R,5R)-3,4-bis(benzyloxy)-5-((benzyloxy)methyl)dihydrofuran-2(3H)-one
CID 11004289
Acetic acid (2R,3R,4R,5R,6R)-3-acetoxy-5,6-diethoxy-8-oxo-2-phenyl-oxocan-4-yl ester
CID 10454124
3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-D-glycero-D-ido-heptono-1,4-lactone
CID 139189248
3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-L-glycero-D-ido-heptono-1,4-lactone
CID 139189249
beta-(Hydroxymethoxy)tricarballylic acid gamma-lactone benzyl ester
CID 3065842
methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate
CID 11311250
1-Propanol,2-[(1-oxopropoxy)methoxy]-3-(phenylmethoxy)-,propanoate
CID 9862041
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 390832
[(2R,3R,3aR,6aR)-5-oxo-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 11033650
(4R,5R)-5-heptyl-4-phenylmethoxyoxolan-2-one
CID 44426426

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate?
The IUPAC name of ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate (CID 134836902) is ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate.
What is the SMILES notation for ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate?
The canonical SMILES for ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate is CCOC(=O)C(C)(C)[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate?
The InChIKey is XCPGIISRNIZJSQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H28O5/c1-6-21-17(20)18(2,3)16(15-13-23-19(4,5)24-15)22-12-14-10-8-7-9-11-14/h7-11,15-16H,6,12-13H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate?
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate has a molecular weight of 336.43 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3-phenylmethoxypropanoate is sourced from PubChem (CID 134836902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).