6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene

C47H54O3 — CID 158058262

IUPAC6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene
SMILESCC(C)(C)c1cc2c3c(c1)OCc1cc(C(C)(C)C)cc(c1-3)OC2.CC(C)(C)c1ccc2c(c1)COc1c-2ccc2cc(C(C)(C)C)ccc12
InChIInChI=1S/C25H28O.C22H26O2/c1-24(2,3)18-9-12-21-16(13-18)7-10-22-20-11-8-19(25(4,5)6)14-17(20)15-26-23(21)22;1-21(2,3)15-7-13-11-24-18-10-16(22(4,5)6)8-14-12-23-17(9-15)19(13)20(14)18/h7-14H,15H2,1-6H3;7-10H,11-12H2,1-6H3
InChIKeyFKIJAVNETHJLSW-UHFFFAOYSA-N
MW666.95 g/mol
LogP12.73
Rot. Bonds

About 6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene

6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene (PubChem CID 158058262) has the molecular formula C47H54O3 and a molecular weight of 666.95 g/mol. Its IUPAC name is 6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene.

Molecular Properties

Compound Name6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene
PubChem CID158058262
Molecular FormulaC47H54O3
Molecular Weight666.95 g/mol
Exact Mass666.41
IUPAC Name6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene
SMILESCC(C)(C)c1cc2c3c(c1)OCc1cc(C(C)(C)C)cc(c1-3)OC2.CC(C)(C)c1ccc2c(c1)COc1c-2ccc2cc(C(C)(C)C)ccc12
InChIInChI=1S/C25H28O.C22H26O2/c1-24(2,3)18-9-12-21-16(13-18)7-10-22-20-11-8-19(25(4,5)6)14-17(20)15-26-23(21)22;1-21(2,3)15-7-13-11-24-18-10-16(22(4,5)6)8-14-12-23-17(9-15)19(13)20(14)18/h7-14H,15H2,1-6H3;7-10H,11-12H2,1-6H3
InChIKeyFKIJAVNETHJLSW-UHFFFAOYSA-N
XLogP12.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.95
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene?
The IUPAC name of 6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene (CID 158058262) is 6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene.
What is the SMILES notation for 6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene?
The canonical SMILES for 6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene is CC(C)(C)c1cc2c3c(c1)OCc1cc(C(C)(C)C)cc(c1-3)OC2.CC(C)(C)c1ccc2c(c1)COc1c-2ccc2cc(C(C)(C)C)ccc12.
What is the InChIKey of 6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene?
The InChIKey is FKIJAVNETHJLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O.C22H26O2/c1-24(2,3)18-9-12-21-16(13-18)7-10-22-20-11-8-19(25(4,5)6)14-17(20)15-26-23(21)22;1-21(2,3)15-7-13-11-24-18-10-16(22(4,5)6)8-14-12-23-17(9-15)19(13)20(14)18/h7-14H,15H2,1-6H3;7-10H,11-12H2,1-6H3.
What are the key properties of 6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene?
6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene has a molecular weight of 666.95 g/mol, XLogP of 12.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-ditert-butyl-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene;2,8-ditert-butyl-6H-naphtho[1,2-c]isochromene is sourced from PubChem (CID 158058262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).