[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate

C30H28O14 — CID 162990931

IUPAC[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate
SMILESCOc1cc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC(=O)c5ccc(O)cc5)C(O)C(O)C4O)cc3o2)ccc1O
InChIInChI=1S/C30H28O14/c1-39-19-9-14(5-8-16(19)32)18-10-17(33)23-20(42-18)11-21(28(40-2)25(23)35)43-30-27(37)26(36)24(34)22(44-30)12-41-29(38)13-3-6-15(31)7-4-13/h3-11,22,24,26-27,30-32,34-37H,12H2,1-2H3
InChIKeySCAKLOUCRBKIEJ-UHFFFAOYSA-N
MW612.54 g/mol
LogP1.64
Rot. Bonds8

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

[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate (PubChem CID 162990931) has the molecular formula C30H28O14 and a molecular weight of 612.54 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate
PubChem CID162990931
Molecular FormulaC30H28O14
Molecular Weight612.54 g/mol
Exact Mass612.15
IUPAC Name[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate
SMILESCOc1cc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC(=O)c5ccc(O)cc5)C(O)C(O)C4O)cc3o2)ccc1O
InChIInChI=1S/C30H28O14/c1-39-19-9-14(5-8-16(19)32)18-10-17(33)23-20(42-18)11-21(28(40-2)25(23)35)43-30-27(37)26(36)24(34)22(44-30)12-41-29(38)13-3-6-15(31)7-4-13/h3-11,22,24,26-27,30-32,34-37H,12H2,1-2H3
InChIKeySCAKLOUCRBKIEJ-UHFFFAOYSA-N
XLogP1.64
TPSA214.81 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.54
LogP ≤ 51.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Related Compounds

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
[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162981245
[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163189540
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163071878
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 102004832
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 171117867
(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
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
CID 163184122
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
[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 162979543
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-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102481037

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate?
The IUPAC name of [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate (CID 162990931) is [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate?
The canonical SMILES for [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate is COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC(=O)c5ccc(O)cc5)C(O)C(O)C4O)cc3o2)ccc1O.
What is the InChIKey of [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate?
The InChIKey is SCAKLOUCRBKIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O14/c1-39-19-9-14(5-8-16(19)32)18-10-17(33)23-20(42-18)11-21(28(40-2)25(23)35)43-30-27(37)26(36)24(34)22(44-30)12-41-29(38)13-3-6-15(31)7-4-13/h3-11,22,24,26-27,30-32,34-37H,12H2,1-2H3.
What are the key properties of [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate?
[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate has a molecular weight of 612.54 g/mol, XLogP of 1.64, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 162990931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).