methyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C22H24O10 — CID 57413590

IUPACmethyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCOC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2C(=O)OC)c1
InChIInChI=1S/C22H24O10/c1-29-20(27)12-5-3-4-11(8-12)14-7-6-13(9-15(14)21(28)30-2)31-22-19(26)18(25)17(24)16(10-23)32-22/h3-9,16-19,22-26H,10H2,1-2H3/t16-,17-,18+,19+,22+/m1/s1
InChIKeyKWRTWFGOPOMIOE-FNIAAEIWSA-N
MW448.42 g/mol
LogP0.11
Rot. Bonds6

About methyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

methyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 57413590) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is methyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID57413590
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Namemethyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCOC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2C(=O)OC)c1
InChIInChI=1S/C22H24O10/c1-29-20(27)12-5-3-4-11(8-12)14-7-6-13(9-15(14)21(28)30-2)31-22-19(26)18(25)17(24)16(10-23)32-22/h3-9,16-19,22-26H,10H2,1-2H3/t16-,17-,18+,19+,22+/m1/s1
InChIKeyKWRTWFGOPOMIOE-FNIAAEIWSA-N
XLogP0.11
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

Emodin-8-glucoside
CID 99649
Bimosiamose
CID 9811353
Arctiin
CID 100528
Picein
CID 92123
Kutkin
CID 131750182
Poliothrysoside
CID 3084295
Cleistanthin A
CID 4485134
Pulmatin
CID 442731
Monotropitoside
CID 5315244
Formononetin 7-O-glucoside-6''-O-malonate
CID 23724663
4-Hydroxybenzoic acid glucoside
CID 3320872
Frangulin A
CID 196979

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The IUPAC name of methyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 57413590) is methyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The canonical SMILES for methyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is COC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2C(=O)OC)c1.
What is the InChIKey of methyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The InChIKey is KWRTWFGOPOMIOE-FNIAAEIWSA-N. The full InChI is InChI=1S/C22H24O10/c1-29-20(27)12-5-3-4-11(8-12)14-7-6-13(9-15(14)21(28)30-2)31-22-19(26)18(25)17(24)16(10-23)32-22/h3-9,16-19,22-26H,10H2,1-2H3/t16-,17-,18+,19+,22+/m1/s1.
What are the key properties of methyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
methyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 448.42 g/mol, XLogP of 0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methoxycarbonylphenyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 57413590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).