3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one

C21H20O7 — CID 163067079

IUPAC3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)c(-c3cc4c(cc3O)OC(C)(C)[C@@H](O)C4)coc2c1
InChIInChI=1S/C21H20O7/c1-21(2)18(24)5-10-4-12(14(22)8-16(10)28-21)13-9-27-17-7-11(26-3)6-15(23)19(17)20(13)25/h4,6-9,18,22-24H,5H2,1-3H3/t18-/m0/s1
InChIKeyKGVYNCMLLUQNGS-SFHVURJKSA-N
MW384.38 g/mol
LogP2.95
Rot. Bonds2

About 3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one

3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one (PubChem CID 163067079) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one.

Molecular Properties

Compound Name3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one
PubChem CID163067079
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)c(-c3cc4c(cc3O)OC(C)(C)[C@@H](O)C4)coc2c1
InChIInChI=1S/C21H20O7/c1-21(2)18(24)5-10-4-12(14(22)8-16(10)28-21)13-9-27-17-7-11(26-3)6-15(23)19(17)20(13)25/h4,6-9,18,22-24H,5H2,1-3H3/t18-/m0/s1
InChIKeyKGVYNCMLLUQNGS-SFHVURJKSA-N
XLogP2.95
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one
CID 162959961
3,5-dihydroxy-9-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
CID 170983738
5,7-dihydroxy-3-[(3R)-3-hydroxy-5,6-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]chromen-4-one
CID 163032460
7-(2,4-dihydroxyphenyl)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 632833
(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-7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 4587968
(3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
CID 125115313
7-hydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one
CID 5320772
3-hydroxy-5-(methoxymethoxy)-9-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
CID 170983728
3,5,7-trihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one
CID 5317765
5-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163007241
5-hydroxy-3-(4-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one
CID 163355414

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one?
The IUPAC name of 3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one (CID 163067079) is 3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one.
What is the SMILES notation for 3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one?
The canonical SMILES for 3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one is COc1cc(O)c2c(=O)c(-c3cc4c(cc3O)OC(C)(C)[C@@H](O)C4)coc2c1.
What is the InChIKey of 3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one?
The InChIKey is KGVYNCMLLUQNGS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20O7/c1-21(2)18(24)5-10-4-12(14(22)8-16(10)28-21)13-9-27-17-7-11(26-3)6-15(23)19(17)20(13)25/h4,6-9,18,22-24H,5H2,1-3H3/t18-/m0/s1.
What are the key properties of 3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one?
3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one has a molecular weight of 384.38 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one is sourced from PubChem (CID 163067079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).