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

C26H26O7 — CID 42507193

IUPAC(2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione
SMILESCOc1cc(OC)c([C@@H]2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCCC5)cc1OC
InChIInChI=1S/C26H26O7/c1-13-9-22-24(14-7-5-6-8-15(14)26(28)33-22)25-23(13)17(27)11-19(32-25)16-10-20(30-3)21(31-4)12-18(16)29-2/h9-10,12,19H,5-8,11H2,1-4H3/t19-/m0/s1
InChIKeyBZIRHLYTQPREMJ-IBGZPJMESA-N
MW450.49 g/mol
LogP4.71
Rot. Bonds4

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

(2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione (PubChem CID 42507193) has the molecular formula C26H26O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is (2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione.

Molecular Properties

Compound Name(2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione
PubChem CID42507193
Molecular FormulaC26H26O7
Molecular Weight450.49 g/mol
Exact Mass450.17
IUPAC Name(2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione
SMILESCOc1cc(OC)c([C@@H]2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCCC5)cc1OC
InChIInChI=1S/C26H26O7/c1-13-9-22-24(14-7-5-6-8-15(14)26(28)33-22)25-23(13)17(27)11-19(32-25)16-10-20(30-3)21(31-4)12-18(16)29-2/h9-10,12,19H,5-8,11H2,1-4H3/t19-/m0/s1
InChIKeyBZIRHLYTQPREMJ-IBGZPJMESA-N
XLogP4.71
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione?
The IUPAC name of (2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione (CID 42507193) is (2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione.
What is the SMILES notation for (2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione?
The canonical SMILES for (2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione is COc1cc(OC)c([C@@H]2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCCC5)cc1OC.
What is the InChIKey of (2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione?
The InChIKey is BZIRHLYTQPREMJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26O7/c1-13-9-22-24(14-7-5-6-8-15(14)26(28)33-22)25-23(13)17(27)11-19(32-25)16-10-20(30-3)21(31-4)12-18(16)29-2/h9-10,12,19H,5-8,11H2,1-4H3/t19-/m0/s1.
What are the key properties of (2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione?
(2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione has a molecular weight of 450.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methyl-2-(2,4,5-trimethoxyphenyl)-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione is sourced from PubChem (CID 42507193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).