ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate

C16H22O5 — CID 59008167

IUPACethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
SMILESCCOC(=O)C(c1ccccc1)C(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H22O5/c1-4-19-15(18)13(11-8-6-5-7-9-11)14(17)12-10-20-16(2,3)21-12/h5-9,12-14,17H,4,10H2,1-3H3/t12-,13?,14?/m1/s1
InChIKeyQOCREFNXBMMVPX-IYXRBSQSSA-N
MW294.35 g/mol
LogP1.85
Rot. Bonds5

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

ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate (PubChem CID 59008167) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
PubChem CID59008167
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
SMILESCCOC(=O)C(c1ccccc1)C(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H22O5/c1-4-19-15(18)13(11-8-6-5-7-9-11)14(17)12-10-20-16(2,3)21-12/h5-9,12-14,17H,4,10H2,1-3H3/t12-,13?,14?/m1/s1
InChIKeyQOCREFNXBMMVPX-IYXRBSQSSA-N
XLogP1.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate
CID 10854423
(2S,3S)-2-amino-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpropanamide
CID 134544727
4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol
CID 10993079
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691682
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
ethyl (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477298
[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid
CID 67221524
ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
CID 10672385
ethyl (2R)-2-(2-methyl-1,3-dioxolan-2-yl)-2-phenylacetate
CID 86338343
(1S,2S)-2-[[2-[[(1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]methyl]phenyl]methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 102376072
ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate
CID 162368058
(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
CID 101024516

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate?
The IUPAC name of ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate (CID 59008167) is ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate?
The canonical SMILES for ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate is CCOC(=O)C(c1ccccc1)C(O)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate?
The InChIKey is QOCREFNXBMMVPX-IYXRBSQSSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-19-15(18)13(11-8-6-5-7-9-11)14(17)12-10-20-16(2,3)21-12/h5-9,12-14,17H,4,10H2,1-3H3/t12-,13?,14?/m1/s1.
What are the key properties of ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate?
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate has a molecular weight of 294.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 59008167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).