methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate

C31H34O10 — CID 10347944

IUPACmethyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(O[C@H](c2ccc(OC)c(OC)c2)[C@@H](COC(C)=O)Oc2ccccc2OC)c(OC)c1
InChIInChI=1S/C31H34O10/c1-20(32)39-19-29(40-25-10-8-7-9-23(25)34-2)31(22-13-15-24(35-3)28(18-22)37-5)41-26-14-11-21(17-27(26)36-4)12-16-30(33)38-6/h7-18,29,31H,19H2,1-6H3/b16-12+/t29-,31-/m1/s1
InChIKeyYAXRTCCJXXLFIV-OBPKHPNMSA-N
MW566.60 g/mol
LogP5.04
Rot. Bonds14

About methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate

methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 10347944) has the molecular formula C31H34O10 and a molecular weight of 566.60 g/mol. Its IUPAC name is methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID10347944
Molecular FormulaC31H34O10
Molecular Weight566.60 g/mol
Exact Mass566.22
IUPAC Namemethyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(O[C@H](c2ccc(OC)c(OC)c2)[C@@H](COC(C)=O)Oc2ccccc2OC)c(OC)c1
InChIInChI=1S/C31H34O10/c1-20(32)39-19-29(40-25-10-8-7-9-23(25)34-2)31(22-13-15-24(35-3)28(18-22)37-5)41-26-14-11-21(17-27(26)36-4)12-16-30(33)38-6/h7-18,29,31H,19H2,1-6H3/b16-12+/t29-,31-/m1/s1
InChIKeyYAXRTCCJXXLFIV-OBPKHPNMSA-N
XLogP5.04
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 73076228
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 10327709
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate
CID 67782584
[3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl]-2-methoxyphenoxy]-3-methoxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 75298030
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl] acetate
CID 174288850
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
(1,3-dioxoisoindol-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6250481
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate (CID 10347944) is methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(O[C@H](c2ccc(OC)c(OC)c2)[C@@H](COC(C)=O)Oc2ccccc2OC)c(OC)c1.
What is the InChIKey of methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is YAXRTCCJXXLFIV-OBPKHPNMSA-N. The full InChI is InChI=1S/C31H34O10/c1-20(32)39-19-29(40-25-10-8-7-9-23(25)34-2)31(22-13-15-24(35-3)28(18-22)37-5)41-26-14-11-21(17-27(26)36-4)12-16-30(33)38-6/h7-18,29,31H,19H2,1-6H3/b16-12+/t29-,31-/m1/s1.
What are the key properties of methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate?
methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 566.60 g/mol, XLogP of 5.04, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 10347944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).