[(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate

C20H26O6 — CID 24755712

IUPAC[(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]([C@@H]1OC(C)(C)O[C@H]1c1ccccc1)[C@H](C=C)OCOC
InChIInChI=1S/C20H26O6/c1-6-15(23-13-22-5)18(24-16(21)7-2)19-17(25-20(3,4)26-19)14-11-9-8-10-12-14/h6-12,15,17-19H,1-2,13H2,3-5H3/t15-,17-,18+,19+/m0/s1
InChIKeyVFYSOKPBPOLTTA-GDAAHCPNSA-N
MW362.42 g/mol
LogP3.15
Rot. Bonds9

About [(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate

[(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate (PubChem CID 24755712) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate
PubChem CID24755712
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]([C@@H]1OC(C)(C)O[C@H]1c1ccccc1)[C@H](C=C)OCOC
InChIInChI=1S/C20H26O6/c1-6-15(23-13-22-5)18(24-16(21)7-2)19-17(25-20(3,4)26-19)14-11-9-8-10-12-14/h6-12,15,17-19H,1-2,13H2,3-5H3/t15-,17-,18+,19+/m0/s1
InChIKeyVFYSOKPBPOLTTA-GDAAHCPNSA-N
XLogP3.15
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate
CID 24755714
(1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 10922889
methyl (E,4S)-4-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 10062811
(4R,5S)-4-hydroxy-5-[(4S,5R)-5-[(R)-methoxymethoxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 24854401
(4R,5R)-5-[(1S)-1-(methoxymethoxy)-2,2-dimethyl-3-[(4R,5S)-5-methyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 71725816
[(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
CID 91513318
[4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate
CID 542490
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 11811871
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate
CID 72714260
methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate
CID 71088677
[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
CID 91491485

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate?
The IUPAC name of [(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate (CID 24755712) is [(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate.
What is the SMILES notation for [(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate?
The canonical SMILES for [(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate is C=CC(=O)O[C@@H]([C@@H]1OC(C)(C)O[C@H]1c1ccccc1)[C@H](C=C)OCOC.
What is the InChIKey of [(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate?
The InChIKey is VFYSOKPBPOLTTA-GDAAHCPNSA-N. The full InChI is InChI=1S/C20H26O6/c1-6-15(23-13-22-5)18(24-16(21)7-2)19-17(25-20(3,4)26-19)14-11-9-8-10-12-14/h6-12,15,17-19H,1-2,13H2,3-5H3/t15-,17-,18+,19+/m0/s1.
What are the key properties of [(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate?
[(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate has a molecular weight of 362.42 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)but-3-enyl] prop-2-enoate is sourced from PubChem (CID 24755712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).