methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate

C25H30O7 — CID 10366066

IUPACmethyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@H](OC(C)=O)[C@H](C)[C@@H](OCc1ccccc1)c1cccc(OC)c1OC
InChIInChI=1S/C25H30O7/c1-17(21(32-18(2)26)14-15-23(27)29-4)24(31-16-19-10-7-6-8-11-19)20-12-9-13-22(28-3)25(20)30-5/h6-15,17,21,24H,16H2,1-5H3/b15-14+/t17-,21-,24+/m0/s1
InChIKeyJJCPPIGBNHCYKE-BWGMQTQQSA-N
MW442.51 g/mol
LogP4.26
Rot. Bonds11

About methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate

methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate (PubChem CID 10366066) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate
PubChem CID10366066
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Namemethyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@H](OC(C)=O)[C@H](C)[C@@H](OCc1ccccc1)c1cccc(OC)c1OC
InChIInChI=1S/C25H30O7/c1-17(21(32-18(2)26)14-15-23(27)29-4)24(31-16-19-10-7-6-8-11-19)20-12-9-13-22(28-3)25(20)30-5/h6-15,17,21,24H,16H2,1-5H3/b15-14+/t17-,21-,24+/m0/s1
InChIKeyJJCPPIGBNHCYKE-BWGMQTQQSA-N
XLogP4.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate with MolForge

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Related Compounds

methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate
CID 177471593
methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate
CID 71547180
methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate
CID 101131344
methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate
CID 57242978
methyl (E)-3-[2-[(E)-1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate
CID 22008976
methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate
CID 11716472
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate
CID 10390739
methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate
CID 11832740

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate?
The IUPAC name of methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate (CID 10366066) is methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate.
What is the SMILES notation for methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate?
The canonical SMILES for methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate is COC(=O)/C=C/[C@H](OC(C)=O)[C@H](C)[C@@H](OCc1ccccc1)c1cccc(OC)c1OC.
What is the InChIKey of methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate?
The InChIKey is JJCPPIGBNHCYKE-BWGMQTQQSA-N. The full InChI is InChI=1S/C25H30O7/c1-17(21(32-18(2)26)14-15-23(27)29-4)24(31-16-19-10-7-6-8-11-19)20-12-9-13-22(28-3)25(20)30-5/h6-15,17,21,24H,16H2,1-5H3/b15-14+/t17-,21-,24+/m0/s1.
What are the key properties of methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate?
methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate has a molecular weight of 442.51 g/mol, XLogP of 4.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate is sourced from PubChem (CID 10366066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).