bis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate

C55H50O15 — CID 171059349

IUPACbis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate
SMILESCOc1cc2cc3c(c(-c4cc5c(cc4OC(=O)Oc4cc6c(cc4-c4c7c(cc8cc(OC)c(OC)cc48)COC7=O)OC(C4CCCCC4)O6)OC(C4CCCCC4)O5)c2cc1OC)C(=O)OC3
InChIInChI=1S/C55H50O15/c1-59-39-17-29-15-31-25-63-51(56)47(31)49(33(29)19-41(39)61-3)35-21-43-45(67-53(65-43)27-11-7-5-8-12-27)23-37(35)69-55(58)70-38-24-46-44(66-54(68-46)28-13-9-6-10-14-28)22-36(38)50-34-20-42(62-4)40(60-2)18-30(34)16-32-26-64-52(57)48(32)50/h15-24,27-28,53-54H,5-14,25-26H2,1-4H3
InChIKeyNJDZMQLRJLYLQB-UHFFFAOYSA-N
MW950.99 g/mol
LogP11.64
Rot. Bonds10

About bis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate

bis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate (PubChem CID 171059349) has the molecular formula C55H50O15 and a molecular weight of 950.99 g/mol. Its IUPAC name is bis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate.

Molecular Properties

Compound Namebis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate
PubChem CID171059349
Molecular FormulaC55H50O15
Molecular Weight950.99 g/mol
Exact Mass950.31
IUPAC Namebis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate
SMILESCOc1cc2cc3c(c(-c4cc5c(cc4OC(=O)Oc4cc6c(cc4-c4c7c(cc8cc(OC)c(OC)cc48)COC7=O)OC(C4CCCCC4)O6)OC(C4CCCCC4)O5)c2cc1OC)C(=O)OC3
InChIInChI=1S/C55H50O15/c1-59-39-17-29-15-31-25-63-51(56)47(31)49(33(29)19-41(39)61-3)35-21-43-45(67-53(65-43)27-11-7-5-8-12-27)23-37(35)69-55(58)70-38-24-46-44(66-54(68-46)28-13-9-6-10-14-28)22-36(38)50-34-20-42(62-4)40(60-2)18-30(34)16-32-26-64-52(57)48(32)50/h15-24,27-28,53-54H,5-14,25-26H2,1-4H3
InChIKeyNJDZMQLRJLYLQB-UHFFFAOYSA-N
XLogP11.64
TPSA161.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.99
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate?
The IUPAC name of bis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate (CID 171059349) is bis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate.
What is the SMILES notation for bis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate?
The canonical SMILES for bis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate is COc1cc2cc3c(c(-c4cc5c(cc4OC(=O)Oc4cc6c(cc4-c4c7c(cc8cc(OC)c(OC)cc48)COC7=O)OC(C4CCCCC4)O6)OC(C4CCCCC4)O5)c2cc1OC)C(=O)OC3.
What is the InChIKey of bis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate?
The InChIKey is NJDZMQLRJLYLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H50O15/c1-59-39-17-29-15-31-25-63-51(56)47(31)49(33(29)19-41(39)61-3)35-21-43-45(67-53(65-43)27-11-7-5-8-12-27)23-37(35)69-55(58)70-38-24-46-44(66-54(68-46)28-13-9-6-10-14-28)22-36(38)50-34-20-42(62-4)40(60-2)18-30(34)16-32-26-64-52(57)48(32)50/h15-24,27-28,53-54H,5-14,25-26H2,1-4H3.
What are the key properties of bis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate?
bis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate has a molecular weight of 950.99 g/mol, XLogP of 11.64, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-cyclohexyl-6-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-1,3-benzodioxol-5-yl] carbonate is sourced from PubChem (CID 171059349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).