ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate

C21H30O6 — CID 10883378

IUPACethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C\[C@@H]1O[C@H](OC)C[C@@H](OCc2ccc(OC)cc2)[C@@H]1C
InChIInChI=1S/C21H30O6/c1-6-25-21(22)14(2)11-19-15(3)18(12-20(24-5)27-19)26-13-16-7-9-17(23-4)10-8-16/h7-11,15,18-20H,6,12-13H2,1-5H3/b14-11-/t15-,18+,19-,20-/m0/s1
InChIKeyYMRAJLVGROKVHE-GZSHAJSGSA-N
MW378.47 g/mol
LogP3.49
Rot. Bonds8

About ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate

ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate (PubChem CID 10883378) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate
PubChem CID10883378
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Nameethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C\[C@@H]1O[C@H](OC)C[C@@H](OCc2ccc(OC)cc2)[C@@H]1C
InChIInChI=1S/C21H30O6/c1-6-25-21(22)14(2)11-19-15(3)18(12-20(24-5)27-19)26-13-16-7-9-17(23-4)10-8-16/h7-11,15,18-20H,6,12-13H2,1-5H3/b14-11-/t15-,18+,19-,20-/m0/s1
InChIKeyYMRAJLVGROKVHE-GZSHAJSGSA-N
XLogP3.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (Z)-3-[(2R,3R,4S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]-2-methylprop-2-enoate
CID 10695384
[(2R,3S,4R,6S)-6-methoxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methanol
CID 56965248
tert-butyl-[(2S,3R,4S,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-2-methyloxan-3-yl]oxy-dimethylsilane
CID 134896322
ethyl 3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carboxylate
CID 118050829
(2R,3R,4S,6S)-6-(iodomethyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxane
CID 10835153
(4-methoxyphenyl)methyl (E)-2-methyl-3-[(2R)-5-oxooxolan-2-yl]prop-2-enoate
CID 11055378
ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate
CID 11176826
methyl (E)-4-[(2S,4R)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]but-2-enoate
CID 11393976
ethyl (E,4S)-4-methoxy-6-[(4-methoxyphenyl)methoxy]-2-methylhex-2-enoate
CID 134839548
(1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 44596491
(4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-6-methyloxane-2,4-diol
CID 122398669
4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid
CID 71347952

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate (CID 10883378) is ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C\[C@@H]1O[C@H](OC)C[C@@H](OCc2ccc(OC)cc2)[C@@H]1C.
What is the InChIKey of ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate?
The InChIKey is YMRAJLVGROKVHE-GZSHAJSGSA-N. The full InChI is InChI=1S/C21H30O6/c1-6-25-21(22)14(2)11-19-15(3)18(12-20(24-5)27-19)26-13-16-7-9-17(23-4)10-8-16/h7-11,15,18-20H,6,12-13H2,1-5H3/b14-11-/t15-,18+,19-,20-/m0/s1.
What are the key properties of ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate?
ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate has a molecular weight of 378.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 10883378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).