(1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

C36H38O16 — CID 163010291

About (1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

(1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 163010291) has the molecular formula C36H38O16 and a molecular weight of 726.68 g/mol. Its IUPAC name is (1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

• Compound Name: (1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
• PubChem CID: 163010291
• Molecular Formula: C36H38O16
• Molecular Weight: 726.68 g/mol
• Exact Mass: 726.22
• IUPAC Name: (1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
• SMILES: C[C@H]1O[C@H](C)[C@H](O)C2=C1C(=O)c1c(O)cc(O)c(-c3c4c(c(O)c5c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)cc35)[C@@H](C)O[C@H](C)[C@H]4O)c1C2=O
• InChI: InChI=1S/C36H38O16/c1-9-19-25(28(41)11(3)49-9)22(14-5-13(38)6-17(21(14)31(19)44)51-36-35(48)34(47)30(43)18(8-37)52-36)23-15(39)7-16(40)24-26(23)33(46)27-20(32(24)45)10(2)50-12(4)29(27)42/h5-7,9-12,18,28-30,34-44,47-48H,8H2,1-4H3/t9-,10-,11-,12-,18-,28-,29+,30-,34+,35-,36-/m1/s1
• InChIKey: CINLTIIHGGSNDD-GGRXPSDRSA-N
• XLogP: 0.86
• TPSA: 273.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.68
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?

The IUPAC name of (1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 163010291) is (1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

What is the SMILES notation for (1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?

The canonical SMILES for (1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is C[C@H]1O[C@H](C)[C@H](O)C2=C1C(=O)c1c(O)cc(O)c(-c3c4c(c(O)c5c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc(O)cc35)[C@@H](C)O[C@H](C)[C@H]4O)c1C2=O.

What is the InChIKey of (1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?

The InChIKey is CINLTIIHGGSNDD-GGRXPSDRSA-N. The full InChI is InChI=1S/C36H38O16/c1-9-19-25(28(41)11(3)49-9)22(14-5-13(38)6-17(21(14)31(19)44)51-36-35(48)34(47)30(43)18(8-37)52-36)23-15(39)7-16(40)24-26(23)33(46)27-20(32(24)45)10(2)50-12(4)29(27)42/h5-7,9-12,18,28-30,34-44,47-48H,8H2,1-4H3/t9-,10-,11-,12-,18-,28-,29+,30-,34+,35-,36-/m1/s1.

What are the key properties of (1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?

(1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 726.68 g/mol, XLogP of 0.86, 4 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4R)-4,7,9-trihydroxy-1,3-dimethyl-6-[(1R,3R,4S)-4,7,10-trihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 163010291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).