3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C30H36O17 — CID 118970592

IUPAC3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2oc3cc(O[C@@H]4OC(CO)[C@@H](O)C(O)[C@@H]4O)cc(OC)c3c(=O)c2OC)ccc1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C30H36O17/c1-40-14-6-11(4-5-13(14)45-30-26(39)24(37)21(34)18(10-32)47-30)27-28(42-3)22(35)19-15(41-2)7-12(8-16(19)44-27)43-29-25(38)23(36)20(33)17(9-31)46-29/h4-8,17-18,20-21,23-26,29-34,36-39H,9-10H2,1-3H3/t17?,18?,20-,21-,23?,24+,25+,26?,29-,30-/m1/s1
InChIKeyHMWKBQOYLKSMKO-CTLXMEKBSA-N
MW668.60 g/mol
LogP-2.16
Rot. Bonds10

About 3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 118970592) has the molecular formula C30H36O17 and a molecular weight of 668.60 g/mol. Its IUPAC name is 3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID118970592
Molecular FormulaC30H36O17
Molecular Weight668.60 g/mol
Exact Mass668.20
IUPAC Name3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2oc3cc(O[C@@H]4OC(CO)[C@@H](O)C(O)[C@@H]4O)cc(OC)c3c(=O)c2OC)ccc1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C30H36O17/c1-40-14-6-11(4-5-13(14)45-30-26(39)24(37)21(34)18(10-32)47-30)27-28(42-3)22(35)19-15(41-2)7-12(8-16(19)44-27)43-29-25(38)23(36)20(33)17(9-31)46-29/h4-8,17-18,20-21,23-26,29-34,36-39H,9-10H2,1-3H3/t17?,18?,20-,21-,23?,24+,25+,26?,29-,30-/m1/s1
InChIKeyHMWKBQOYLKSMKO-CTLXMEKBSA-N
XLogP-2.16
TPSA256.66 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.60
LogP ≤ 5-2.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze 3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one with MolForge

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Related Compounds

2-(3,4-dihydroxyphenyl)-3,5-dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978421
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14234930
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13344657
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163105437
5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 90657483
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118970566
2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162997168
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162956924
5-hydroxy-3-methoxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14334856
2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid
CID 118970688
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163106354
2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 53230977

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 118970592) is 3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1cc(-c2oc3cc(O[C@@H]4OC(CO)[C@@H](O)C(O)[C@@H]4O)cc(OC)c3c(=O)c2OC)ccc1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of 3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is HMWKBQOYLKSMKO-CTLXMEKBSA-N. The full InChI is InChI=1S/C30H36O17/c1-40-14-6-11(4-5-13(14)45-30-26(39)24(37)21(34)18(10-32)47-30)27-28(42-3)22(35)19-15(41-2)7-12(8-16(19)44-27)43-29-25(38)23(36)20(33)17(9-31)46-29/h4-8,17-18,20-21,23-26,29-34,36-39H,9-10H2,1-3H3/t17?,18?,20-,21-,23?,24+,25+,26?,29-,30-/m1/s1.
What are the key properties of 3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 668.60 g/mol, XLogP of -2.16, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 118970592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).