[(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate

C23H34O6 — CID 91516168

IUPAC[(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@@H](CC=CCOC(=O)C(C)(C)C)[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C23H34O6/c1-22(2,3)21(24)26-14-8-7-9-19(20-16-28-23(4,5)29-20)27-15-17-10-12-18(25-6)13-11-17/h7-8,10-13,19-20H,9,14-16H2,1-6H3/t19-,20+/m0/s1
InChIKeyYWFZKTOBTWCUIZ-VQTJNVASSA-N
MW406.52 g/mol
LogP4.27
Rot. Bonds9

About [(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate

[(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate (PubChem CID 91516168) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is [(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate
PubChem CID91516168
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@@H](CC=CCOC(=O)C(C)(C)C)[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C23H34O6/c1-22(2,3)21(24)26-14-8-7-9-19(20-16-28-23(4,5)29-20)27-15-17-10-12-18(25-6)13-11-17/h7-8,10-13,19-20H,9,14-16H2,1-6H3/t19-,20+/m0/s1
InChIKeyYWFZKTOBTWCUIZ-VQTJNVASSA-N
XLogP4.27
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 11185547
[(2E,5S,7E)-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-6-oxoocta-2,7-dienyl] 2,2-dimethylpropanoate
CID 59026952
(3R)-3-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-[(4-methoxyphenyl)methoxy]propanal
CID 11088567
ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methoxy]acetate
CID 11012767
benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate
CID 102287259
[(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate
CID 11077714
[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-(4-methyl-3,6-dihydro-2H-pyran-2-yl)octa-2,7-dienyl] 2,2-dimethylpropanoate
CID 68713661
[(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate
CID 10834457
(3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one
CID 102361867
4-[1-(4-methoxyphenyl)butyl]-2,2-dimethyl-1,3-dioxolane
CID 173280424
methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate
CID 11716472
[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
CID 10647423

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate (CID 91516168) is [(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate is COc1ccc(CO[C@@H](CC=CCOC(=O)C(C)(C)C)[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of [(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is YWFZKTOBTWCUIZ-VQTJNVASSA-N. The full InChI is InChI=1S/C23H34O6/c1-22(2,3)21(24)26-14-8-7-9-19(20-16-28-23(4,5)29-20)27-15-17-10-12-18(25-6)13-11-17/h7-8,10-13,19-20H,9,14-16H2,1-6H3/t19-,20+/m0/s1.
What are the key properties of [(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate?
[(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 406.52 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91516168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).