12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene

C20H18O3 — CID 141014694

IUPAC12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene
SMILESC(=Cc1cccc2c1C1OC1COCC1OC21)c1ccccc1
InChIInChI=1S/C20H18O3/c1-2-5-13(6-3-1)9-10-14-7-4-8-15-18(14)20-17(23-20)12-21-11-16-19(15)22-16/h1-10,16-17,19-20H,11-12H2
InChIKeyVNHYQRBTCIANED-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.77
Rot. Bonds2

About 12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene

12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene (PubChem CID 141014694) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene.

Molecular Properties

Compound Name12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene
PubChem CID141014694
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene
SMILESC(=Cc1cccc2c1C1OC1COCC1OC21)c1ccccc1
InChIInChI=1S/C20H18O3/c1-2-5-13(6-3-1)9-10-14-7-4-8-15-18(14)20-17(23-20)12-21-11-16-19(15)22-16/h1-10,16-17,19-20H,11-12H2
InChIKeyVNHYQRBTCIANED-UHFFFAOYSA-N
XLogP3.77
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene?
The IUPAC name of 12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene (CID 141014694) is 12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene.
What is the SMILES notation for 12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene?
The canonical SMILES for 12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene is C(=Cc1cccc2c1C1OC1COCC1OC21)c1ccccc1.
What is the InChIKey of 12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene?
The InChIKey is VNHYQRBTCIANED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-2-5-13(6-3-1)9-10-14-7-4-8-15-18(14)20-17(23-20)12-21-11-16-19(15)22-16/h1-10,16-17,19-20H,11-12H2.
What are the key properties of 12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene?
12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene has a molecular weight of 306.36 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-phenylethenyl)-3,6,9-trioxatetracyclo[9.4.0.02,4.08,10]pentadeca-1(15),11,13-triene is sourced from PubChem (CID 141014694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).