(6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one

C28H28O9 — CID 14463108

IUPAC(6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one
SMILESCOc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@H]1OC(=O)c3cc(OC)c(OC)c(OC)c3[C@@H]21
InChIInChI=1S/C28H28O9/c1-30-15-8-9-16-19(12-15)36-24(14-7-10-18(31-2)20(11-14)32-3)27-22(16)23-17(28(29)37-27)13-21(33-4)25(34-5)26(23)35-6/h7-13,22,24,27H,1-6H3/t22-,24-,27+/m1/s1
InChIKeySHSZQWMUTBACJZ-GYZWWNDVSA-N
MW508.52 g/mol
LogP4.54
Rot. Bonds7

About (6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one

(6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one (PubChem CID 14463108) has the molecular formula C28H28O9 and a molecular weight of 508.52 g/mol. Its IUPAC name is (6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one.

Molecular Properties

Compound Name(6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one
PubChem CID14463108
Molecular FormulaC28H28O9
Molecular Weight508.52 g/mol
Exact Mass508.17
IUPAC Name(6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one
SMILESCOc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@H]1OC(=O)c3cc(OC)c(OC)c(OC)c3[C@@H]21
InChIInChI=1S/C28H28O9/c1-30-15-8-9-16-19(12-15)36-24(14-7-10-18(31-2)20(11-14)32-3)27-22(16)23-17(28(29)37-27)13-21(33-4)25(34-5)26(23)35-6/h7-13,22,24,27H,1-6H3/t22-,24-,27+/m1/s1
InChIKeySHSZQWMUTBACJZ-GYZWWNDVSA-N
XLogP4.54
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one with MolForge

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Related Compounds

3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 13448509
(2S,3S,4S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene-3,4-diol
CID 14991958
(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 118983376
[(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 162868665
(2R,3S,8R,9S,10S)-10-(2,4-dimethoxyphenyl)-2,8-bis(3,4-dimethoxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,9-diol
CID 162904106
2-(2,4-dimethoxyphenyl)-4,8-bis(3,4-dimethoxyphenyl)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-2,3,4,8,9,10-hexahydropyrano[2,3-h]chromene-3,9-diol
CID 162948976
[4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 162938980
2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-3-one
CID 175541735
(2S,3S)-2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-2,3-dihydrochromen-4-one
CID 23270520
(1R,3aS,4R,8bS)-1-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-(3,4,5-trimethoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan
CID 10673588
[(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate
CID 10554392
methyl (2S,3S)-3-acetyloxy-6-[(2R,3S,4S)-3-acetyloxy-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromene-8-carboxylate
CID 162971324

Frequently Asked Questions

What is the IUPAC name of (6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one?
The IUPAC name of (6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one (CID 14463108) is (6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one.
What is the SMILES notation for (6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one?
The canonical SMILES for (6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one is COc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@H]1OC(=O)c3cc(OC)c(OC)c(OC)c3[C@@H]21.
What is the InChIKey of (6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one?
The InChIKey is SHSZQWMUTBACJZ-GYZWWNDVSA-N. The full InChI is InChI=1S/C28H28O9/c1-30-15-8-9-16-19(12-15)36-24(14-7-10-18(31-2)20(11-14)32-3)27-22(16)23-17(28(29)37-27)13-21(33-4)25(34-5)26(23)35-6/h7-13,22,24,27H,1-6H3/t22-,24-,27+/m1/s1.
What are the key properties of (6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one?
(6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one has a molecular weight of 508.52 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one is sourced from PubChem (CID 14463108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).