(E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

C24H26O5 — CID 57398655

IUPAC(E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCCC(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)cc2c1OCC1COC2O1
InChIInChI=1S/C24H26O5/c1-4-15(2)20-11-16(5-10-22(25)17-6-8-18(26-3)9-7-17)12-21-23(20)27-13-19-14-28-24(21)29-19/h5-12,15,19,24H,4,13-14H2,1-3H3/b10-5+
InChIKeyMIRQHXCZMOEVIH-BJMVGYQFSA-N
MW394.47 g/mol
LogP4.91
Rot. Bonds6

About (E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 57398655) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is (E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID57398655
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name(E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCCC(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)cc2c1OCC1COC2O1
InChIInChI=1S/C24H26O5/c1-4-15(2)20-11-16(5-10-22(25)17-6-8-18(26-3)9-7-17)12-21-23(20)27-13-19-14-28-24(21)29-19/h5-12,15,19,24H,4,13-14H2,1-3H3/b10-5+
InChIKeyMIRQHXCZMOEVIH-BJMVGYQFSA-N
XLogP4.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 57398655) is (E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is CCC(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)cc2c1OCC1COC2O1.
What is the InChIKey of (E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is MIRQHXCZMOEVIH-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H26O5/c1-4-15(2)20-11-16(5-10-22(25)17-6-8-18(26-3)9-7-17)12-21-23(20)27-13-19-14-28-24(21)29-19/h5-12,15,19,24H,4,13-14H2,1-3H3/b10-5+.
What are the key properties of (E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 394.47 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-butan-2-yl-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 57398655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).