(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

C25H24O7 — CID 42507073

IUPAC(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
SMILESCOc1cc([C@H]2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCC5)cc(OC)c1OC
InChIInChI=1S/C25H24O7/c1-12-8-18-22(14-6-5-7-15(14)25(27)32-18)24-21(12)16(26)11-17(31-24)13-9-19(28-2)23(30-4)20(10-13)29-3/h8-10,17H,5-7,11H2,1-4H3/t17-/m1/s1
InChIKeyOGAAXLDNNNRKOJ-QGZVFWFLSA-N
MW436.46 g/mol
LogP4.32
Rot. Bonds4

About (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

(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 (PubChem CID 42507073) has the molecular formula C25H24O7 and a molecular weight of 436.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42507073
Molecular FormulaC25H24O7
Molecular Weight436.46 g/mol
Exact Mass436.15
IUPAC Name(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
SMILESCOc1cc([C@H]2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCC5)cc(OC)c1OC
InChIInChI=1S/C25H24O7/c1-12-8-18-22(14-6-5-7-15(14)25(27)32-18)24-21(12)16(26)11-17(31-24)13-9-19(28-2)23(30-4)20(10-13)29-3/h8-10,17H,5-7,11H2,1-4H3/t17-/m1/s1
InChIKeyOGAAXLDNNNRKOJ-QGZVFWFLSA-N
XLogP4.32
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione
CID 42507001
(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
(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)-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
(2R)-2-(3-hydroxy-4-methoxyphenyl)-5,9,10-trimethyl-2,3-dihydropyrano[2,3-h]chromene-4,8-dione
CID 42506631
(2R)-10-butyl-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3-dihydropyrano[2,3-h]chromene-4,8-dione
CID 42506793
5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 42608015
(2S)-2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-2,3-dihydrochromen-4-one
CID 163028727

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2CC(=O)c3c(C)cc4oc(=O)c5c(c4c3O2)CCC5)cc(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is OGAAXLDNNNRKOJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24O7/c1-12-8-18-22(14-6-5-7-15(14)25(27)32-18)24-21(12)16(26)11-17(31-24)13-9-19(28-2)23(30-4)20(10-13)29-3/h8-10,17H,5-7,11H2,1-4H3/t17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.46 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42507073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).