2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine

C31H30O4 — CID 90278055

About 2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine

2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine (PubChem CID 90278055) has the molecular formula C31H30O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine.

Molecular Properties

• Compound Name: 2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine
• PubChem CID: 90278055
• Molecular Formula: C31H30O4
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.21
• IUPAC Name: 2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine
• SMILES: C=C1/C=C\C=C/COC(C)(C)Oc2ccc(-c3ccc4c(c3)-c3ccccc3OC(C)(C)O4)cc21
• InChI: InChI=1S/C31H30O4/c1-21-11-7-6-10-18-32-30(2,3)33-28-16-14-22(19-25(21)28)23-15-17-29-26(20-23)24-12-8-9-13-27(24)34-31(4,5)35-29/h6-17,19-20H,1,18H2,2-5H3/b10-6-,11-7-
• InChIKey: MEPUPFHPKMAXCQ-SQXCDDPUSA-N
• XLogP: 7.80
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine?

The IUPAC name of 2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine (CID 90278055) is 2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine.

What is the SMILES notation for 2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine?

The canonical SMILES for 2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine is C=C1/C=C\C=C/COC(C)(C)Oc2ccc(-c3ccc4c(c3)-c3ccccc3OC(C)(C)O4)cc21.

What is the InChIKey of 2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine?

The InChIKey is MEPUPFHPKMAXCQ-SQXCDDPUSA-N. The full InChI is InChI=1S/C31H30O4/c1-21-11-7-6-10-18-32-30(2,3)33-28-16-14-22(19-25(21)28)23-15-17-29-26(20-23)24-12-8-9-13-27(24)34-31(4,5)35-29/h6-17,19-20H,1,18H2,2-5H3/b10-6-,11-7-.

What are the key properties of 2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine?

2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine has a molecular weight of 466.58 g/mol, XLogP of 7.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6Z,8Z)-3,3-dimethyl-10-methylidene-2,4-dioxabicyclo[9.4.0]pentadeca-1(11),6,8,12,14-pentaen-13-yl]-6,6-dimethylbenzo[d][1,3]benzodioxepine is sourced from PubChem (CID 90278055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).