methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate

C24H24O12 — CID 162343347

IUPACmethyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](Oc2cc3oc(-c4ccc(OC)cc4)cc(=O)c3c(O)c2OC)C(O)C(O)[C@@H]1O
InChIInChI=1S/C24H24O12/c1-31-11-6-4-10(5-7-11)13-8-12(25)16-14(34-13)9-15(21(32-2)17(16)26)35-24-20(29)18(27)19(28)22(36-24)23(30)33-3/h4-9,18-20,22,24,26-29H,1-3H3/t18?,19-,20?,22?,24+/m0/s1
InChIKeyBWUMQHHQRFRBKZ-VVZIKVPCSA-N
MW504.44 g/mol
LogP0.54
Rot. Bonds6

About methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate

methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate (PubChem CID 162343347) has the molecular formula C24H24O12 and a molecular weight of 504.44 g/mol. Its IUPAC name is methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
PubChem CID162343347
Molecular FormulaC24H24O12
Molecular Weight504.44 g/mol
Exact Mass504.13
IUPAC Namemethyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](Oc2cc3oc(-c4ccc(OC)cc4)cc(=O)c3c(O)c2OC)C(O)C(O)[C@@H]1O
InChIInChI=1S/C24H24O12/c1-31-11-6-4-10(5-7-11)13-8-12(25)16-14(34-13)9-15(21(32-2)17(16)26)35-24-20(29)18(27)19(28)22(36-24)23(30)33-3/h4-9,18-20,22,24,26-29H,1-3H3/t18?,19-,20?,22?,24+/m0/s1
InChIKeyBWUMQHHQRFRBKZ-VVZIKVPCSA-N
XLogP0.54
TPSA174.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

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 (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
methyl 6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 72747690
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163024871
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 138107405
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
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
methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 162867095
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid
CID 162924415
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 23304594
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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate (CID 162343347) is methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate is COC(=O)C1O[C@@H](Oc2cc3oc(-c4ccc(OC)cc4)cc(=O)c3c(O)c2OC)C(O)C(O)[C@@H]1O.
What is the InChIKey of methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate?
The InChIKey is BWUMQHHQRFRBKZ-VVZIKVPCSA-N. The full InChI is InChI=1S/C24H24O12/c1-31-11-6-4-10(5-7-11)13-8-12(25)16-14(34-13)9-15(21(32-2)17(16)26)35-24-20(29)18(27)19(28)22(36-24)23(30)33-3/h4-9,18-20,22,24,26-29H,1-3H3/t18?,19-,20?,22?,24+/m0/s1.
What are the key properties of methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate?
methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate has a molecular weight of 504.44 g/mol, XLogP of 0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 162343347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).