(2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione

C24H22O6 — CID 42507001

IUPAC(2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione
SMILESCOc1cc([C@H]2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCCC5)ccc1O
InChIInChI=1S/C24H22O6/c1-12-9-20-22(14-5-3-4-6-15(14)24(27)30-20)23-21(12)17(26)11-18(29-23)13-7-8-16(25)19(10-13)28-2/h7-10,18,25H,3-6,11H2,1-2H3/t18-/m1/s1
InChIKeyBHIFHRARASPTJG-GOSISDBHSA-N
MW406.43 g/mol
LogP4.40
Rot. Bonds2

About (2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione

(2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione (PubChem CID 42507001) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is (2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione.

Molecular Properties

Compound Name(2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione
PubChem CID42507001
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name(2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione
SMILESCOc1cc([C@H]2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCCC5)ccc1O
InChIInChI=1S/C24H22O6/c1-12-9-20-22(14-5-3-4-6-15(14)24(27)30-20)23-21(12)17(26)11-18(29-23)13-7-8-16(25)19(10-13)28-2/h7-10,18,25H,3-6,11H2,1-2H3/t18-/m1/s1
InChIKeyBHIFHRARASPTJG-GOSISDBHSA-N
XLogP4.40
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione
CID 42648654
(4R)-8-methyl-4-(3,4,5-trimethoxyphenyl)-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione
CID 42507073
(4S)-8-methyl-4-(3,4,5-trimethoxyphenyl)-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione
CID 42507072
(2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione
CID 42507193
methyl 4-[(4S)-8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraen-4-yl]benzoate
CID 42507181
(2R)-2-(3-hydroxy-4-methoxyphenyl)-5,9,10-trimethyl-2,3-dihydropyrano[2,3-h]chromene-4,8-dione
CID 42506631
(4S)-4-[4-(dimethylamino)phenyl]-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione
CID 42506862
(2R)-10-butyl-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3-dihydropyrano[2,3-h]chromene-4,8-dione
CID 42506793
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
CID 141392806
2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 135629353
(2R)-5,9,10-trimethyl-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrano[2,3-h]chromene-4,8-dione
CID 42506713
(2S)-5,9,10-trimethyl-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrano[2,3-h]chromene-4,8-dione
CID 42506712

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione?
The IUPAC name of (2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione (CID 42507001) is (2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione.
What is the SMILES notation for (2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione?
The canonical SMILES for (2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione is COc1cc([C@H]2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCCC5)ccc1O.
What is the InChIKey of (2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione?
The InChIKey is BHIFHRARASPTJG-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22O6/c1-12-9-20-22(14-5-3-4-6-15(14)24(27)30-20)23-21(12)17(26)11-18(29-23)13-7-8-16(25)19(10-13)28-2/h7-10,18,25H,3-6,11H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione?
(2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione has a molecular weight of 406.43 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione is sourced from PubChem (CID 42507001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).