9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one

C31H30O3 — CID 101408907

IUPAC9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one
SMILESCC1(C)CC(=O)C23CC=C(c4ccccc4)OC2(C1)OC(c1ccccc1)(c1ccccc1)C3
InChIInChI=1S/C31H30O3/c1-28(2)20-27(32)29-19-18-26(23-12-6-3-7-13-23)33-31(29,21-28)34-30(22-29,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-18H,19-22H2,1-2H3
InChIKeyGRYGPROPBSXKIH-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.88
Rot. Bonds3

About 9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one

9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one (PubChem CID 101408907) has the molecular formula C31H30O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one.

Molecular Properties

Compound Name9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one
PubChem CID101408907
Molecular FormulaC31H30O3
Molecular Weight450.58 g/mol
Exact Mass450.22
IUPAC Name9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one
SMILESCC1(C)CC(=O)C23CC=C(c4ccccc4)OC2(C1)OC(c1ccccc1)(c1ccccc1)C3
InChIInChI=1S/C31H30O3/c1-28(2)20-27(32)29-19-18-26(23-12-6-3-7-13-23)33-31(29,21-28)34-30(22-29,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-18H,19-22H2,1-2H3
InChIKeyGRYGPROPBSXKIH-UHFFFAOYSA-N
XLogP6.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one?
The IUPAC name of 9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one (CID 101408907) is 9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one.
What is the SMILES notation for 9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one?
The canonical SMILES for 9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one is CC1(C)CC(=O)C23CC=C(c4ccccc4)OC2(C1)OC(c1ccccc1)(c1ccccc1)C3.
What is the InChIKey of 9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one?
The InChIKey is GRYGPROPBSXKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O3/c1-28(2)20-27(32)29-19-18-26(23-12-6-3-7-13-23)33-31(29,21-28)34-30(22-29,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-18H,19-22H2,1-2H3.
What are the key properties of 9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one?
9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one has a molecular weight of 450.58 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-3,12,12-triphenyl-2,11-dioxatricyclo[4.4.3.01,6]tridec-3-en-7-one is sourced from PubChem (CID 101408907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).