(2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene

C18H20O — CID 134964645

IUPAC(2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene
SMILESC1=C(c2ccccc2)C2C=C3CCCC[C@@H]3C1OC2
InChIInChI=1S/C18H20O/c1-2-6-13(7-3-1)17-11-18-16-9-5-4-8-14(16)10-15(17)12-19-18/h1-3,6-7,10-11,15-16,18H,4-5,8-9,12H2/t15?,16-,18?/m0/s1
InChIKeyWXXVPSSMXMZJGC-PQUAAJSLSA-N
MW252.36 g/mol
LogP4.22
Rot. Bonds1

About (2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene

(2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene (PubChem CID 134964645) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is (2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene.

Molecular Properties

Compound Name(2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene
PubChem CID134964645
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name(2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene
SMILESC1=C(c2ccccc2)C2C=C3CCCC[C@@H]3C1OC2
InChIInChI=1S/C18H20O/c1-2-6-13(7-3-1)17-11-18-16-9-5-4-8-14(16)10-15(17)12-19-18/h1-3,6-7,10-11,15-16,18H,4-5,8-9,12H2/t15?,16-,18?/m0/s1
InChIKeyWXXVPSSMXMZJGC-PQUAAJSLSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene?
The IUPAC name of (2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene (CID 134964645) is (2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene.
What is the SMILES notation for (2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene?
The canonical SMILES for (2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene is C1=C(c2ccccc2)C2C=C3CCCC[C@@H]3C1OC2.
What is the InChIKey of (2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene?
The InChIKey is WXXVPSSMXMZJGC-PQUAAJSLSA-N. The full InChI is InChI=1S/C18H20O/c1-2-6-13(7-3-1)17-11-18-16-9-5-4-8-14(16)10-15(17)12-19-18/h1-3,6-7,10-11,15-16,18H,4-5,8-9,12H2/t15?,16-,18?/m0/s1.
What are the key properties of (2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene?
(2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene has a molecular weight of 252.36 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene is sourced from PubChem (CID 134964645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).