(1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C19H26N2O3 — CID 144735643

IUPAC(1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)OC2[C@H]2OC(=O)C(Cn3ccnc3C)C2CC1
InChIInChI=1S/C19H26N2O3/c1-12-5-4-8-19(3)17(24-19)16-14(7-6-12)15(18(22)23-16)11-21-10-9-20-13(21)2/h5,9-10,14-17H,4,6-8,11H2,1-3H3/b12-5+/t14?,15?,16-,17?,19+/m0/s1
InChIKeyCTWNCTXYIPPNSV-NGOIAJIMSA-N
MW330.43 g/mol
LogP3.03
Rot. Bonds2

About (1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 144735643) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID144735643
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)OC2[C@H]2OC(=O)C(Cn3ccnc3C)C2CC1
InChIInChI=1S/C19H26N2O3/c1-12-5-4-8-19(3)17(24-19)16-14(7-6-12)15(18(22)23-16)11-21-10-9-20-13(21)2/h5,9-10,14-17H,4,6-8,11H2,1-3H3/b12-5+/t14?,15?,16-,17?,19+/m0/s1
InChIKeyCTWNCTXYIPPNSV-NGOIAJIMSA-N
XLogP3.03
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 144735643) is (1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C/C1=C\CC[C@@]2(C)OC2[C@H]2OC(=O)C(Cn3ccnc3C)C2CC1.
What is the InChIKey of (1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is CTWNCTXYIPPNSV-NGOIAJIMSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-12-5-4-8-19(3)17(24-19)16-14(7-6-12)15(18(22)23-16)11-21-10-9-20-13(21)2/h5,9-10,14-17H,4,6-8,11H2,1-3H3/b12-5+/t14?,15?,16-,17?,19+/m0/s1.
What are the key properties of (1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 330.43 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 144735643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).