[(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate

C22H32O3 — CID 134164473

IUPAC[(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC[C@H]1O[C@@H](COC(=O)C(C)(C)C)C(CCc2ccccc2)[C@H]1C
InChIInChI=1S/C22H32O3/c1-6-10-19-16(2)18(14-13-17-11-8-7-9-12-17)20(25-19)15-24-21(23)22(3,4)5/h6-9,11-12,16,18-20H,1,10,13-15H2,2-5H3/t16-,18?,19-,20+/m1/s1
InChIKeyYUWOXDPZVKOURU-VOBGVNJCSA-N
MW344.50 g/mol
LogP4.80
Rot. Bonds7

About [(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134164473) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID134164473
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC[C@H]1O[C@@H](COC(=O)C(C)(C)C)C(CCc2ccccc2)[C@H]1C
InChIInChI=1S/C22H32O3/c1-6-10-19-16(2)18(14-13-17-11-8-7-9-12-17)20(25-19)15-24-21(23)22(3,4)5/h6-9,11-12,16,18-20H,1,10,13-15H2,2-5H3/t16-,18?,19-,20+/m1/s1
InChIKeyYUWOXDPZVKOURU-VOBGVNJCSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164468
[(2R,3S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-prop-2-enyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11316787
tert-butyl-[[(2S,3S,4S,5R)-4-methyl-2,5-bis(prop-2-enyl)oxolan-3-yl]methoxy]-diphenylsilane
CID 11327994
[(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate
CID 11184203
[(2R,3S,6R)-3-(2,2-dimethylpropanoyloxy)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
CID 11782724
[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101033677
[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102593544
[(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 122385720
tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 121338906
N-[(2R,3R,4S,5S,6S)-5-methyl-2,4-bis(2-phenylethyl)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 71300186
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90801317

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 134164473) is [(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate is C=CC[C@H]1O[C@@H](COC(=O)C(C)(C)C)C(CCc2ccccc2)[C@H]1C.
What is the InChIKey of [(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YUWOXDPZVKOURU-VOBGVNJCSA-N. The full InChI is InChI=1S/C22H32O3/c1-6-10-19-16(2)18(14-13-17-11-8-7-9-12-17)20(25-19)15-24-21(23)22(3,4)5/h6-9,11-12,16,18-20H,1,10,13-15H2,2-5H3/t16-,18?,19-,20+/m1/s1.
What are the key properties of [(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 344.50 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134164473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).