9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one

C29H32O16 — CID 162928285

IUPAC9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one
SMILESCOc1c2c(cc3occ(-c4ccc(O[C@@H]5O[C@@H](CO[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@@H](O)[C@H]5O)cc4)c(=O)c13)OCO2
InChIInChI=1S/C29H32O16/c1-38-27-18-14(6-15-26(27)42-10-41-15)39-8-13(19(18)31)11-2-4-12(5-3-11)43-29-25(37)23(35)21(33)17(45-29)9-40-28-24(36)22(34)20(32)16(7-30)44-28/h2-6,8,16-17,20-25,28-30,32-37H,7,9-10H2,1H3/t16-,17-,20+,21+,22+,23+,24+,25+,28+,29+/m0/s1
InChIKeyFIMKKXUVGBDUNE-MSMWIAICSA-N
MW636.56 g/mol
LogP-1.80
Rot. Bonds8

About 9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one

9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one (PubChem CID 162928285) has the molecular formula C29H32O16 and a molecular weight of 636.56 g/mol. Its IUPAC name is 9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one.

Molecular Properties

Compound Name9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one
PubChem CID162928285
Molecular FormulaC29H32O16
Molecular Weight636.56 g/mol
Exact Mass636.17
IUPAC Name9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one
SMILESCOc1c2c(cc3occ(-c4ccc(O[C@@H]5O[C@@H](CO[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@@H](O)[C@H]5O)cc4)c(=O)c13)OCO2
InChIInChI=1S/C29H32O16/c1-38-27-18-14(6-15-26(27)42-10-41-15)39-8-13(19(18)31)11-2-4-12(5-3-11)43-29-25(37)23(35)21(33)17(45-29)9-40-28-24(36)22(34)20(32)16(7-30)44-28/h2-6,8,16-17,20-25,28-30,32-37H,7,9-10H2,1H3/t16-,17-,20+,21+,22+,23+,24+,25+,28+,29+/m0/s1
InChIKeyFIMKKXUVGBDUNE-MSMWIAICSA-N
XLogP-1.80
TPSA236.43 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.56
LogP ≤ 5-1.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one with MolForge

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Related Compounds

7-[4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-methoxyphenyl]-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
CID 102338246
5,7-dihydroxy-6-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 11972472
5-hydroxy-6,7-dimethoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163004931
5-hydroxy-6,7-dimethoxy-3-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163004933
7-methoxy-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162847847
7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(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]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 163019013
5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 154828490
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7067374
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 90064063
6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 101449891
5-hydroxy-3-(4-methoxyphenyl)-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163095603
3-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-olate
CID 86289366

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one?
The IUPAC name of 9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one (CID 162928285) is 9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one.
What is the SMILES notation for 9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one?
The canonical SMILES for 9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one is COc1c2c(cc3occ(-c4ccc(O[C@@H]5O[C@@H](CO[C@@H]6O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@@H](O)[C@H]5O)cc4)c(=O)c13)OCO2.
What is the InChIKey of 9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one?
The InChIKey is FIMKKXUVGBDUNE-MSMWIAICSA-N. The full InChI is InChI=1S/C29H32O16/c1-38-27-18-14(6-15-26(27)42-10-41-15)39-8-13(19(18)31)11-2-4-12(5-3-11)43-29-25(37)23(35)21(33)17(45-29)9-40-28-24(36)22(34)20(32)16(7-30)44-28/h2-6,8,16-17,20-25,28-30,32-37H,7,9-10H2,1H3/t16-,17-,20+,21+,22+,23+,24+,25+,28+,29+/m0/s1.
What are the key properties of 9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one?
9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one has a molecular weight of 636.56 g/mol, XLogP of -1.80, 8 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one is sourced from PubChem (CID 162928285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).