[3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate

C28H33FO12 — CID 68985644

IUPAC[3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate
SMILESC=CCOC(=O)OCC(=O)OCc1cc(F)c(Cc2ccc(OC)cc2)c(O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C28H33FO12/c1-4-9-37-28(35)39-14-22(31)38-13-17-11-20(29)19(10-16-5-7-18(36-3)8-6-16)21(12-17)40-27-25(34)23(32)24(33)26(41-27)15(2)30/h4-8,11-12,15,23-27,30,32-34H,1,9-10,13-14H2,2-3H3/t15-,23+,24+,25-,26-,27-/m1/s1
InChIKeyLMXOOHWKZOMACB-OTZPCTTNSA-N
MW580.56 g/mol
LogP1.37
Rot. Bonds12

About [3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate

[3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate (PubChem CID 68985644) has the molecular formula C28H33FO12 and a molecular weight of 580.56 g/mol. Its IUPAC name is [3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate.

Molecular Properties

Compound Name[3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate
PubChem CID68985644
Molecular FormulaC28H33FO12
Molecular Weight580.56 g/mol
Exact Mass580.20
IUPAC Name[3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate
SMILESC=CCOC(=O)OCC(=O)OCc1cc(F)c(Cc2ccc(OC)cc2)c(O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C28H33FO12/c1-4-9-37-28(35)39-14-22(31)38-13-17-11-20(29)19(10-16-5-7-18(36-3)8-6-16)21(12-17)40-27-25(34)23(32)24(33)26(41-27)15(2)30/h4-8,11-12,15,23-27,30,32-34H,1,9-10,13-14H2,2-3H3/t15-,23+,24+,25-,26-,27-/m1/s1
InChIKeyLMXOOHWKZOMACB-OTZPCTTNSA-N
XLogP1.37
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate with MolForge

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Related Compounds

[4-[(4-ethoxyphenyl)methyl]-3-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
CID 68986308
(2S,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol
CID 25056970
(2S,3R,4S,5S,6R)-2-[3-chloro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
CID 68984223
(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[(4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]oxane-3,4,5-triol
CID 68984332
[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl acetate
CID 68986421
(2S,3R,4S,5S,6R)-2-[2-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylphenoxy]-6-[(1R)-1-hydroxyethyl]oxane-3,4,5-triol
CID 68984374
(2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 50939021
(2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol
CID 68986264
(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]oxy]oxane-3,4,5-triol
CID 68987019
5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate
CID 69143601
(2R,3R,4S,5S,6R)-2-[2-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-(hydroxymethyl)phenyl]-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol
CID 68984912
[4-[(4-propan-2-yloxyphenyl)methyl]-3-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]phenyl]methyl 2-hydroxyacetate
CID 68987723

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate?
The IUPAC name of [3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate (CID 68985644) is [3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate.
What is the SMILES notation for [3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate?
The canonical SMILES for [3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate is C=CCOC(=O)OCC(=O)OCc1cc(F)c(Cc2ccc(OC)cc2)c(O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of [3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate?
The InChIKey is LMXOOHWKZOMACB-OTZPCTTNSA-N. The full InChI is InChI=1S/C28H33FO12/c1-4-9-37-28(35)39-14-22(31)38-13-17-11-20(29)19(10-16-5-7-18(36-3)8-6-16)21(12-17)40-27-25(34)23(32)24(33)26(41-27)15(2)30/h4-8,11-12,15,23-27,30,32-34H,1,9-10,13-14H2,2-3H3/t15-,23+,24+,25-,26-,27-/m1/s1.
What are the key properties of [3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate?
[3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate has a molecular weight of 580.56 g/mol, XLogP of 1.37, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxyphenyl]methyl 2-prop-2-enoxycarbonyloxyacetate is sourced from PubChem (CID 68985644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).