6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione

C36H38O15 — CID 162878164

IUPAC6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
SMILESCC1Cc2c(c(O)c3c(C4=C(O)C(=O)C(=O)c5c4cc4c(c5O)C(C)OC(C)C4O)cc(OC4OC(CO)C(O)C(O)C4O)cc3c2O)C(C)O1
InChIInChI=1S/C36H38O15/c1-10-5-17-21(11(2)48-10)29(41)24-15(6-14(7-18(24)27(17)39)50-36-35(47)33(45)28(40)20(9-37)51-36)23-16-8-19-22(12(3)49-13(4)26(19)38)30(42)25(16)32(44)34(46)31(23)43/h6-8,10-13,20,26,28,33,35-43,45,47H,5,9H2,1-4H3
InChIKeyMAFNZNQIKMOWQS-UHFFFAOYSA-N
MW710.68 g/mol
LogP1.75
Rot. Bonds4

About 6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione

6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione (PubChem CID 162878164) has the molecular formula C36H38O15 and a molecular weight of 710.68 g/mol. Its IUPAC name is 6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione.

Molecular Properties

Compound Name6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
PubChem CID162878164
Molecular FormulaC36H38O15
Molecular Weight710.68 g/mol
Exact Mass710.22
IUPAC Name6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
SMILESCC1Cc2c(c(O)c3c(C4=C(O)C(=O)C(=O)c5c4cc4c(c5O)C(C)OC(C)C4O)cc(OC4OC(CO)C(O)C(O)C4O)cc3c2O)C(C)O1
InChIInChI=1S/C36H38O15/c1-10-5-17-21(11(2)48-10)29(41)24-15(6-14(7-18(24)27(17)39)50-36-35(47)33(45)28(40)20(9-37)51-36)23-16-8-19-22(12(3)49-13(4)26(19)38)30(42)25(16)32(44)34(46)31(23)43/h6-8,10-13,20,26,28,33,35-43,45,47H,5,9H2,1-4H3
InChIKeyMAFNZNQIKMOWQS-UHFFFAOYSA-N
XLogP1.75
TPSA253.13 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.68
LogP ≤ 51.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione with MolForge

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Related Compounds

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 85245491
(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
(3R)-6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 132850138
(3S)-3,9-dihydroxy-8-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one
CID 162883903
(3R)-5-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 156581496
(9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione
CID 163085672
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2S,3S)-8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5,6-dihydroxy-2,3-dimethyl-2,3-dihydrobenzo[g]chromen-4-one
CID 86573929
(2S)-2-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 3050415
7-hydroxy-8,9-dimethoxy-1-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 71573934
1,8-dihydroxy-9-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[2,3-b]chromen-11-one
CID 162946536

Frequently Asked Questions

What is the IUPAC name of 6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione?
The IUPAC name of 6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione (CID 162878164) is 6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione.
What is the SMILES notation for 6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione?
The canonical SMILES for 6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione is CC1Cc2c(c(O)c3c(C4=C(O)C(=O)C(=O)c5c4cc4c(c5O)C(C)OC(C)C4O)cc(OC4OC(CO)C(O)C(O)C4O)cc3c2O)C(C)O1.
What is the InChIKey of 6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione?
The InChIKey is MAFNZNQIKMOWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O15/c1-10-5-17-21(11(2)48-10)29(41)24-15(6-14(7-18(24)27(17)39)50-36-35(47)33(45)28(40)20(9-37)51-36)23-16-8-19-22(12(3)49-13(4)26(19)38)30(42)25(16)32(44)34(46)31(23)43/h6-8,10-13,20,26,28,33,35-43,45,47H,5,9H2,1-4H3.
What are the key properties of 6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione?
6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione has a molecular weight of 710.68 g/mol, XLogP of 1.75, 4 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione is sourced from PubChem (CID 162878164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).