methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate

C44H36O12 — CID 177395716

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OCc5cccc6ccccc56)cc4)cc(=O)c3c(O)c2OCc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C44H36O12/c1-51-43(50)42-39(48)38(47)40(49)44(56-42)55-35-21-34-36(37(46)41(35)53-23-28-13-7-11-25-9-3-5-15-31(25)28)32(45)20-33(54-34)26-16-18-29(19-17-26)52-22-27-12-6-10-24-8-2-4-14-30(24)27/h2-21,38-40,42,44,46-49H,22-23H2,1H3/t38-,39-,40+,42-,44+/m0/s1
InChIKeyMDFGQDYFZQRPFX-QYNZVJCUSA-N
MW756.76 g/mol
LogP5.99
Rot. Bonds10

About methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate (PubChem CID 177395716) has the molecular formula C44H36O12 and a molecular weight of 756.76 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate
PubChem CID177395716
Molecular FormulaC44H36O12
Molecular Weight756.76 g/mol
Exact Mass756.22
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OCc5cccc6ccccc56)cc4)cc(=O)c3c(O)c2OCc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C44H36O12/c1-51-43(50)42-39(48)38(47)40(49)44(56-42)55-35-21-34-36(37(46)41(35)53-23-28-13-7-11-25-9-3-5-15-31(25)28)32(45)20-33(54-34)26-16-18-29(19-17-26)52-22-27-12-6-10-24-8-2-4-14-30(24)27/h2-21,38-40,42,44,46-49H,22-23H2,1H3/t38-,39-,40+,42-,44+/m0/s1
InChIKeyMDFGQDYFZQRPFX-QYNZVJCUSA-N
XLogP5.99
TPSA174.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.76
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
CID 162343347
methyl 6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 72747690
3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide
CID 166926994
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 57131440
methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 162867095
3,4,5-trihydroxy-6-[5-hydroxy-6-methyl-4-oxo-2-(4-phenylmethoxyphenyl)chromen-7-yl]oxy-N-(2-methoxyphenyl)oxane-2-carboxamide
CID 163463379
5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 100903569
(2S,3S,4R,5R,6S)-6-[2-[4-[(2R)-2-(5-amino-1H-pyrrol-2-yl)-2-hydroxyethoxy]phenyl]-5-hydroxy-6-[(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163132160
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 129359888
3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-6-methyl-4-oxochromen-7-yl]oxy-N-(3-methoxyphenyl)oxane-2-carboxamide
CID 163470153
(2R,3R,4R,5S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 51340228
5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 154962907

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate (CID 177395716) is methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OCc5cccc6ccccc56)cc4)cc(=O)c3c(O)c2OCc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate?
The InChIKey is MDFGQDYFZQRPFX-QYNZVJCUSA-N. The full InChI is InChI=1S/C44H36O12/c1-51-43(50)42-39(48)38(47)40(49)44(56-42)55-35-21-34-36(37(46)41(35)53-23-28-13-7-11-25-9-3-5-15-31(25)28)32(45)20-33(54-34)26-16-18-29(19-17-26)52-22-27-12-6-10-24-8-2-4-14-30(24)27/h2-21,38-40,42,44,46-49H,22-23H2,1H3/t38-,39-,40+,42-,44+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate has a molecular weight of 756.76 g/mol, XLogP of 5.99, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(naphthalen-1-ylmethoxy)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 177395716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).