(1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane

C23H24O2 — CID 71725838

IUPAC(1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane
SMILESC=C1O[C@@]2(c3ccccc3)C[C@@H](c3ccccc3)[C@H]3CCCC[C@@]13O2
InChIInChI=1S/C23H24O2/c1-17-22-15-9-8-14-21(22)20(18-10-4-2-5-11-18)16-23(24-17,25-22)19-12-6-3-7-13-19/h2-7,10-13,20-21H,1,8-9,14-16H2/t20-,21+,22+,23-/m0/s1
InChIKeyRDFCHPRDXQEHIJ-AFXVXQJMSA-N
MW332.44 g/mol
LogP5.52
Rot. Bonds2

About (1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane

(1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane (PubChem CID 71725838) has the molecular formula C23H24O2 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane.

Molecular Properties

Compound Name(1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane
PubChem CID71725838
Molecular FormulaC23H24O2
Molecular Weight332.44 g/mol
Exact Mass332.18
IUPAC Name(1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane
SMILESC=C1O[C@@]2(c3ccccc3)C[C@@H](c3ccccc3)[C@H]3CCCC[C@@]13O2
InChIInChI=1S/C23H24O2/c1-17-22-15-9-8-14-21(22)20(18-10-4-2-5-11-18)16-23(24-17,25-22)19-12-6-3-7-13-19/h2-7,10-13,20-21H,1,8-9,14-16H2/t20-,21+,22+,23-/m0/s1
InChIKeyRDFCHPRDXQEHIJ-AFXVXQJMSA-N
XLogP5.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane?
The IUPAC name of (1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane (CID 71725838) is (1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane.
What is the SMILES notation for (1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane?
The canonical SMILES for (1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane is C=C1O[C@@]2(c3ccccc3)C[C@@H](c3ccccc3)[C@H]3CCCC[C@@]13O2.
What is the InChIKey of (1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane?
The InChIKey is RDFCHPRDXQEHIJ-AFXVXQJMSA-N. The full InChI is InChI=1S/C23H24O2/c1-17-22-15-9-8-14-21(22)20(18-10-4-2-5-11-18)16-23(24-17,25-22)19-12-6-3-7-13-19/h2-7,10-13,20-21H,1,8-9,14-16H2/t20-,21+,22+,23-/m0/s1.
What are the key properties of (1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane?
(1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane has a molecular weight of 332.44 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R,9S)-11-methylidene-7,9-diphenyl-10,12-dioxatricyclo[7.2.1.01,6]dodecane is sourced from PubChem (CID 71725838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).