5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one

C22H24O3 — CID 164624168

IUPAC5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one
SMILESCC(C)C1CCC2CC1c1c(cc(/C=C/c3ccccc3)oc1=O)O2
InChIInChI=1S/C22H24O3/c1-14(2)18-11-10-16-12-19(18)21-20(24-16)13-17(25-22(21)23)9-8-15-6-4-3-5-7-15/h3-9,13-14,16,18-19H,10-12H2,1-2H3/b9-8+
InChIKeyBJFKAENLPSZTBQ-CMDGGOBGSA-N
MW336.43 g/mol
LogP5.11
Rot. Bonds3

About 5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one

5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one (PubChem CID 164624168) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one.

Molecular Properties

Compound Name5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one
PubChem CID164624168
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one
SMILESCC(C)C1CCC2CC1c1c(cc(/C=C/c3ccccc3)oc1=O)O2
InChIInChI=1S/C22H24O3/c1-14(2)18-11-10-16-12-19(18)21-20(24-16)13-17(25-22(21)23)9-8-15-6-4-3-5-7-15/h3-9,13-14,16,18-19H,10-12H2,1-2H3/b9-8+
InChIKeyBJFKAENLPSZTBQ-CMDGGOBGSA-N
XLogP5.11
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one?
The IUPAC name of 5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one (CID 164624168) is 5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one.
What is the SMILES notation for 5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one?
The canonical SMILES for 5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one is CC(C)C1CCC2CC1c1c(cc(/C=C/c3ccccc3)oc1=O)O2.
What is the InChIKey of 5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one?
The InChIKey is BJFKAENLPSZTBQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H24O3/c1-14(2)18-11-10-16-12-19(18)21-20(24-16)13-17(25-22(21)23)9-8-15-6-4-3-5-7-15/h3-9,13-14,16,18-19H,10-12H2,1-2H3/b9-8+.
What are the key properties of 5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one?
5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one has a molecular weight of 336.43 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-phenylethenyl]-12-propan-2-yl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-3-one is sourced from PubChem (CID 164624168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).