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

C21H30O7 — CID 10834457

IUPAC[(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate
SMILESCOc1ccc([C@@H]([C@H](OC(C)=O)[C@H]2COC(C)(C)O2)[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C21H30O7/c1-13(22)26-19(17-12-25-21(4,5)28-17)18(16-11-24-20(2,3)27-16)14-7-9-15(23-6)10-8-14/h7-10,16-19H,11-12H2,1-6H3/t16-,17-,18-,19-/m1/s1
InChIKeyHXKUUNKPSYUJBK-NCXUSEDFSA-N
MW394.46 g/mol
LogP3.01
Rot. Bonds6

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

[(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate (PubChem CID 10834457) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is [(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate.

Molecular Properties

Compound Name[(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate
PubChem CID10834457
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name[(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate
SMILESCOc1ccc([C@@H]([C@H](OC(C)=O)[C@H]2COC(C)(C)O2)[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C21H30O7/c1-13(22)26-19(17-12-25-21(4,5)28-17)18(16-11-24-20(2,3)27-16)14-7-9-15(23-6)10-8-14/h7-10,16-19H,11-12H2,1-6H3/t16-,17-,18-,19-/m1/s1
InChIKeyHXKUUNKPSYUJBK-NCXUSEDFSA-N
XLogP3.01
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methoxy]acetate
CID 11012767
4-[1-(4-methoxyphenyl)butyl]-2,2-dimethyl-1,3-dioxolane
CID 173280424
methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate
CID 139248859
benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate
CID 102287259
(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 11185547
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
[(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate
CID 102439479
[(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 10029720
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
CID 98528602
CID 168763649
CID 168763649
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate?
The IUPAC name of [(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate (CID 10834457) is [(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate.
What is the SMILES notation for [(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate?
The canonical SMILES for [(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate is COc1ccc([C@@H]([C@H](OC(C)=O)[C@H]2COC(C)(C)O2)[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of [(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate?
The InChIKey is HXKUUNKPSYUJBK-NCXUSEDFSA-N. The full InChI is InChI=1S/C21H30O7/c1-13(22)26-19(17-12-25-21(4,5)28-17)18(16-11-24-20(2,3)27-16)14-7-9-15(23-6)10-8-14/h7-10,16-19H,11-12H2,1-6H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of [(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate?
[(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate has a molecular weight of 394.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)ethyl] acetate is sourced from PubChem (CID 10834457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).