ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate

C24H28O8 — CID 91195732

IUPACethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C24H28O8/c1-2-30-20(26)12-11-15-7-9-16(10-8-15)13-17-5-3-4-6-18(17)31-24-23(29)22(28)21(27)19(14-25)32-24/h3-12,19,21-25,27-29H,2,13-14H2,1H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyWMZJXKBLHRGVDP-PFKOEMKTSA-N
MW444.48 g/mol
LogP1.03
Rot. Bonds8

About ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate

ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate (PubChem CID 91195732) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate
PubChem CID91195732
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Nameethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C24H28O8/c1-2-30-20(26)12-11-15-7-9-16(10-8-15)13-17-5-3-4-6-18(17)31-24-23(29)22(28)21(27)19(14-25)32-24/h3-12,19,21-25,27-29H,2,13-14H2,1H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyWMZJXKBLHRGVDP-PFKOEMKTSA-N
XLogP1.03
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
ethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162884525
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 67460493
ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
CID 22506569
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]oxane-3,4,5-triol
CID 10181087
(2R,3S,4S,5R,6S)-2-(methoxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 58191924
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 77395583
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate
CID 91181002
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate (CID 91195732) is ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate?
The InChIKey is WMZJXKBLHRGVDP-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H28O8/c1-2-30-20(26)12-11-15-7-9-16(10-8-15)13-17-5-3-4-6-18(17)31-24-23(29)22(28)21(27)19(14-25)32-24/h3-12,19,21-25,27-29H,2,13-14H2,1H3/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate?
ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate has a molecular weight of 444.48 g/mol, XLogP of 1.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 91195732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).