1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one

C22H20O12 — CID 162946536

IUPAC1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one
SMILESCOc1cc2c(cc1O)oc1oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c12
InChIInChI=1S/C22H20O12/c1-30-12-4-8-11(5-9(12)24)32-21-15(8)18(27)16-10(25)2-7(3-13(16)33-21)31-22-20(29)19(28)17(26)14(6-23)34-22/h2-5,14,17,19-20,22-26,28-29H,6H2,1H3
InChIKeyVVSJHRJAOJYBFU-UHFFFAOYSA-N
MW476.39 g/mol
LogP0.29
Rot. Bonds4

About 1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one

1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one (PubChem CID 162946536) has the molecular formula C22H20O12 and a molecular weight of 476.39 g/mol. Its IUPAC name is 1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one.

Molecular Properties

Compound Name1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one
PubChem CID162946536
Molecular FormulaC22H20O12
Molecular Weight476.39 g/mol
Exact Mass476.10
IUPAC Name1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one
SMILESCOc1cc2c(cc1O)oc1oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c12
InChIInChI=1S/C22H20O12/c1-30-12-4-8-11(5-9(12)24)32-21-15(8)18(27)16-10(25)2-7(3-13(16)33-21)31-22-20(29)19(28)17(26)14(6-23)34-22/h2-5,14,17,19-20,22-26,28-29H,6H2,1H3
InChIKeyVVSJHRJAOJYBFU-UHFFFAOYSA-N
XLogP0.29
TPSA192.42 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.39
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

1,8-dihydroxy-5-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
CID 162871379
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-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-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 162916810
5-hydroxy-3-methoxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74977993
5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 163047085
5-hydroxy-3-methoxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14334856
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162964433
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
5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5492406
3,5-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162926946

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one?
The IUPAC name of 1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one (CID 162946536) is 1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one.
What is the SMILES notation for 1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one?
The canonical SMILES for 1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one is COc1cc2c(cc1O)oc1oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c12.
What is the InChIKey of 1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one?
The InChIKey is VVSJHRJAOJYBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O12/c1-30-12-4-8-11(5-9(12)24)32-21-15(8)18(27)16-10(25)2-7(3-13(16)33-21)31-22-20(29)19(28)17(26)14(6-23)34-22/h2-5,14,17,19-20,22-26,28-29H,6H2,1H3.
What are the key properties of 1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one?
1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one has a molecular weight of 476.39 g/mol, XLogP of 0.29, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one is sourced from PubChem (CID 162946536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).