1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine

C24H34O2 — CID 134936856

IUPAC1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine
SMILESCC1=CC2Cc3cc(C)cc(C(C)(C)C)c3OCOC2C(C(C)(C)C)=C1
InChIInChI=1S/C24H34O2/c1-15-9-17-13-18-10-16(2)12-20(24(6,7)8)22(18)26-14-25-21(17)19(11-15)23(3,4)5/h9-12,17,21H,13-14H2,1-8H3
InChIKeyGQPQESLOSQRDOD-UHFFFAOYSA-N
MW354.53 g/mol
LogP6.12
Rot. Bonds

About 1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine

1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine (PubChem CID 134936856) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine.

Molecular Properties

Compound Name1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine
PubChem CID134936856
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine
SMILESCC1=CC2Cc3cc(C)cc(C(C)(C)C)c3OCOC2C(C(C)(C)C)=C1
InChIInChI=1S/C24H34O2/c1-15-9-17-13-18-10-16(2)12-20(24(6,7)8)22(18)26-14-25-21(17)19(11-15)23(3,4)5/h9-12,17,21H,13-14H2,1-8H3
InChIKeyGQPQESLOSQRDOD-UHFFFAOYSA-N
XLogP6.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine?
The IUPAC name of 1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine (CID 134936856) is 1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine.
What is the SMILES notation for 1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine?
The canonical SMILES for 1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine is CC1=CC2Cc3cc(C)cc(C(C)(C)C)c3OCOC2C(C(C)(C)C)=C1.
What is the InChIKey of 1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine?
The InChIKey is GQPQESLOSQRDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2/c1-15-9-17-13-18-10-16(2)12-20(24(6,7)8)22(18)26-14-25-21(17)19(11-15)23(3,4)5/h9-12,17,21H,13-14H2,1-8H3.
What are the key properties of 1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine?
1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine has a molecular weight of 354.53 g/mol, XLogP of 6.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-3,7-dimethyl-5a,9a-dihydro-5H-benzo[d][1,3]benzodioxocine is sourced from PubChem (CID 134936856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).