(6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one

C18H16O9 — CID 100927739

IUPAC(6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one
SMILESCOc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc(O)cc3O[C@@H]1[C@H](O)O2
InChIInChI=1S/C18H16O9/c1-24-11-5-8-10(6-12(11)25-2)27-17(22)16-18(8,23)15(21)14-9(20)3-7(19)4-13(14)26-16/h3-6,16-17,19-20,22-23H,1-2H3/t16-,17-,18+/m1/s1
InChIKeyPYIMOMJIHXEJKY-KURKYZTESA-N
MW376.32 g/mol
LogP0.66
Rot. Bonds2

About (6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one

(6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one (PubChem CID 100927739) has the molecular formula C18H16O9 and a molecular weight of 376.32 g/mol. Its IUPAC name is (6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one.

Molecular Properties

Compound Name(6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one
PubChem CID100927739
Molecular FormulaC18H16O9
Molecular Weight376.32 g/mol
Exact Mass376.08
IUPAC Name(6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one
SMILESCOc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc(O)cc3O[C@@H]1[C@H](O)O2
InChIInChI=1S/C18H16O9/c1-24-11-5-8-10(6-12(11)25-2)27-17(22)16-18(8,23)15(21)14-9(20)3-7(19)4-13(14)26-16/h3-6,16-17,19-20,22-23H,1-2H3/t16-,17-,18+/m1/s1
InChIKeyPYIMOMJIHXEJKY-KURKYZTESA-N
XLogP0.66
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 101034223
3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one
CID 146681561
(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162915885
[2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate
CID 162856959
2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 166704137
(1R,6S,13R)-10,13-dihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 51537288
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 14794882
(2R)-5,7-dihydroxy-2-(3-hydroxy-5-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163062623
3,7-dihydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 597405
(2S,3R)-2,5,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162900254
(2R,3S)-2,5,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 11369709
(6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one
CID 162977638

Frequently Asked Questions

What is the IUPAC name of (6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one?
The IUPAC name of (6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one (CID 100927739) is (6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one.
What is the SMILES notation for (6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one?
The canonical SMILES for (6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one is COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc(O)cc3O[C@@H]1[C@H](O)O2.
What is the InChIKey of (6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one?
The InChIKey is PYIMOMJIHXEJKY-KURKYZTESA-N. The full InChI is InChI=1S/C18H16O9/c1-24-11-5-8-10(6-12(11)25-2)27-17(22)16-18(8,23)15(21)14-9(20)3-7(19)4-13(14)26-16/h3-6,16-17,19-20,22-23H,1-2H3/t16-,17-,18+/m1/s1.
What are the key properties of (6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one?
(6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one has a molecular weight of 376.32 g/mol, XLogP of 0.66, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one is sourced from PubChem (CID 100927739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).