3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one

C21H20O8 — CID 162959961

IUPAC3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one
SMILESCOc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(O)c2c1OC(C)(C)[C@H](O)C2
InChIInChI=1S/C21H20O8/c1-21(2)16(24)7-11-18(25)10(6-15(27-3)20(11)29-21)12-8-28-14-5-9(22)4-13(23)17(14)19(12)26/h4-6,8,16,22-25H,7H2,1-3H3/t16-/m1/s1
InChIKeyBTFYNLICVGZVFS-MRXNPFEDSA-N
MW400.38 g/mol
LogP2.66
Rot. Bonds2

About 3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one

3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one (PubChem CID 162959961) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is 3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one
PubChem CID162959961
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one
SMILESCOc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(O)c2c1OC(C)(C)[C@H](O)C2
InChIInChI=1S/C21H20O8/c1-21(2)16(24)7-11-18(25)10(6-15(27-3)20(11)29-21)12-8-28-14-5-9(22)4-13(23)17(14)19(12)26/h4-6,8,16,22-25H,7H2,1-3H3/t16-/m1/s1
InChIKeyBTFYNLICVGZVFS-MRXNPFEDSA-N
XLogP2.66
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5,7-dihydroxy-3-[(3R)-3-hydroxy-5,6-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]chromen-4-one
CID 163032460
3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one
CID 163067079
7-(2,4-dihydroxyphenyl)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 632833
3,5-dihydroxy-9-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
CID 170983738
(3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
CID 125115313
5,7-dihydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)chromen-4-one
CID 71459473
3-(5-hydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5,7-dimethoxychromen-4-one
CID 101137056
3-hydroxy-5-(methoxymethoxy)-9-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
CID 170983728
3-(2,4-dihydroxy-3-methoxyphenyl)-5,7-dihydroxychromen-4-one
CID 46879792
(3S)-3,5-dihydroxy-7-(7-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 162897017
3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4,7,8-tetrahydropyrano[4,3-h]chromen-10-one
CID 131752232
5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]chromen-4-one
CID 5378766

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one?
The IUPAC name of 3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one (CID 162959961) is 3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one.
What is the SMILES notation for 3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one?
The canonical SMILES for 3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one is COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(O)c2c1OC(C)(C)[C@H](O)C2.
What is the InChIKey of 3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one?
The InChIKey is BTFYNLICVGZVFS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20O8/c1-21(2)16(24)7-11-18(25)10(6-15(27-3)20(11)29-21)12-8-28-14-5-9(22)4-13(23)17(14)19(12)26/h4-6,8,16,22-25H,7H2,1-3H3/t16-/m1/s1.
What are the key properties of 3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one?
3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one has a molecular weight of 400.38 g/mol, XLogP of 2.66, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 162959961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).