methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate

C27H28O8 — CID 170453628

IUPACmethyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2ccc(Cc3ccc(OCc4ccccc4)cc3)cc2)C(O)C(O)C1O
InChIInChI=1S/C27H28O8/c1-32-26(31)25-23(29)22(28)24(30)27(35-25)34-21-13-9-18(10-14-21)15-17-7-11-20(12-8-17)33-16-19-5-3-2-4-6-19/h2-14,22-25,27-30H,15-16H2,1H3
InChIKeyBWUWPMXXJLLYKA-UHFFFAOYSA-N
MW480.51 g/mol
LogP2.22
Rot. Bonds8

About methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate

methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate (PubChem CID 170453628) has the molecular formula C27H28O8 and a molecular weight of 480.51 g/mol. Its IUPAC name is methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate
PubChem CID170453628
Molecular FormulaC27H28O8
Molecular Weight480.51 g/mol
Exact Mass480.18
IUPAC Namemethyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2ccc(Cc3ccc(OCc4ccccc4)cc3)cc2)C(O)C(O)C1O
InChIInChI=1S/C27H28O8/c1-32-26(31)25-23(29)22(28)24(30)27(35-25)34-21-13-9-18(10-14-21)15-17-7-11-20(12-8-17)33-16-19-5-3-2-4-6-19/h2-14,22-25,27-30H,15-16H2,1H3
InChIKeyBWUWPMXXJLLYKA-UHFFFAOYSA-N
XLogP2.22
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid
CID 163452793
sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 169438093
methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 70562285
(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172602441
6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-pentadecyl-5-phenylmethoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 11592906
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid
CID 172505871
3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid
CID 121405401
methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 162806578
methyl (2S,3R,4R)-3-hydroxy-4-(phenylmethoxymethyl)oxetane-2-carboxylate
CID 15546087

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate (CID 170453628) is methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate is COC(=O)C1OC(Oc2ccc(Cc3ccc(OCc4ccccc4)cc3)cc2)C(O)C(O)C1O.
What is the InChIKey of methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate?
The InChIKey is BWUWPMXXJLLYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O8/c1-32-26(31)25-23(29)22(28)24(30)27(35-25)34-21-13-9-18(10-14-21)15-17-7-11-20(12-8-17)33-16-19-5-3-2-4-6-19/h2-14,22-25,27-30H,15-16H2,1H3.
What are the key properties of methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate?
methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate has a molecular weight of 480.51 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 170453628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).