9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene

C28H32O — CID 101391593

IUPAC9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene
SMILESCC(C)(C)C1=CC2=CC=C3C=C(C(C)(C)C)C=C4C3(C)C2(C)C(=C1)C12C3OC1C432
InChIInChI=1S/C28H32O/c1-23(2,3)17-11-15-9-10-16-12-18(24(4,5)6)14-20-26(16,8)25(15,7)19(13-17)27-21-28(20,27)22(27)29-21/h9-14,21-22H,1-8H3
InChIKeyKVRYNAZTKWXUKK-UHFFFAOYSA-N
MW384.56 g/mol
LogP6.47
Rot. Bonds

About 9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene

9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene (PubChem CID 101391593) has the molecular formula C28H32O and a molecular weight of 384.56 g/mol. Its IUPAC name is 9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene.

Molecular Properties

Compound Name9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene
PubChem CID101391593
Molecular FormulaC28H32O
Molecular Weight384.56 g/mol
Exact Mass384.25
IUPAC Name9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene
SMILESCC(C)(C)C1=CC2=CC=C3C=C(C(C)(C)C)C=C4C3(C)C2(C)C(=C1)C12C3OC1C432
InChIInChI=1S/C28H32O/c1-23(2,3)17-11-15-9-10-16-12-18(24(4,5)6)14-20-26(16,8)25(15,7)19(13-17)27-21-28(20,27)22(27)29-21/h9-14,21-22H,1-8H3
InChIKeyKVRYNAZTKWXUKK-UHFFFAOYSA-N
XLogP6.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene?
The IUPAC name of 9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene (CID 101391593) is 9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene.
What is the SMILES notation for 9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene?
The canonical SMILES for 9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene is CC(C)(C)C1=CC2=CC=C3C=C(C(C)(C)C)C=C4C3(C)C2(C)C(=C1)C12C3OC1C432.
What is the InChIKey of 9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene?
The InChIKey is KVRYNAZTKWXUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O/c1-23(2,3)17-11-15-9-10-16-12-18(24(4,5)6)14-20-26(16,8)25(15,7)19(13-17)27-21-28(20,27)22(27)29-21/h9-14,21-22H,1-8H3.
What are the key properties of 9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene?
9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene has a molecular weight of 384.56 g/mol, XLogP of 6.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene is sourced from PubChem (CID 101391593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).