4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate

C34H26Cl2O13 — CID 137002655

IUPAC4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2.O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIInChI=1S/C18H14Cl2O7.C16H12O6/c1-5-9-16(11(20)13(22)10(5)19)26-14-6(2)8(17(23)25-4)12(21)7(3)15(14)27-18(9)24;17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h21-22H,1-4H3;1-4,18-21H,5-6H2
InChIKeyFVRRFPQJUJGZLT-UHFFFAOYSA-N
MW713.47 g/mol
LogP5.52
Rot. Bonds1

About 4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate

4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate (PubChem CID 137002655) has the molecular formula C34H26Cl2O13 and a molecular weight of 713.47 g/mol. Its IUPAC name is 4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate.

Molecular Properties

Compound Name4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
PubChem CID137002655
Molecular FormulaC34H26Cl2O13
Molecular Weight713.47 g/mol
Exact Mass712.08
IUPAC Name4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2.O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIInChI=1S/C18H14Cl2O7.C16H12O6/c1-5-9-16(11(20)13(22)10(5)19)26-14-6(2)8(17(23)25-4)12(21)7(3)15(14)27-18(9)24;17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h21-22H,1-4H3;1-4,18-21H,5-6H2
InChIKeyFVRRFPQJUJGZLT-UHFFFAOYSA-N
XLogP5.52
TPSA209.51 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500713.47
LogP ≤ 55.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate?
The IUPAC name of 4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate (CID 137002655) is 4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate.
What is the SMILES notation for 4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate?
The canonical SMILES for 4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate is COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2.O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O.
What is the InChIKey of 4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate?
The InChIKey is FVRRFPQJUJGZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2O7.C16H12O6/c1-5-9-16(11(20)13(22)10(5)19)26-14-6(2)8(17(23)25-4)12(21)7(3)15(14)27-18(9)24;17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h21-22H,1-4H3;1-4,18-21H,5-6H2.
What are the key properties of 4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate?
4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate has a molecular weight of 713.47 g/mol, XLogP of 5.52, 1 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one;methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate is sourced from PubChem (CID 137002655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).