(1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C24H25NO3 — CID 164622560

IUPAC(1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)/C(=C\c3ccc4ncccc4c3)[C@@H]2CC1
InChIInChI=1S/C24H25NO3/c1-15-5-3-11-24(2)22(28-24)21-18(9-7-15)19(23(26)27-21)14-16-8-10-20-17(13-16)6-4-12-25-20/h4-6,8,10,12-14,18,21-22H,3,7,9,11H2,1-2H3/b15-5+,19-14-/t18-,21-,22-,24+/m0/s1
InChIKeyJKBIHAAYIWPGDJ-PDPKGNBASA-N
MW375.47 g/mol
LogP4.84
Rot. Bonds1

About (1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 164622560) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID164622560
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name(1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)/C(=C\c3ccc4ncccc4c3)[C@@H]2CC1
InChIInChI=1S/C24H25NO3/c1-15-5-3-11-24(2)22(28-24)21-18(9-7-15)19(23(26)27-21)14-16-8-10-20-17(13-16)6-4-12-25-20/h4-6,8,10,12-14,18,21-22H,3,7,9,11H2,1-2H3/b15-5+,19-14-/t18-,21-,22-,24+/m0/s1
InChIKeyJKBIHAAYIWPGDJ-PDPKGNBASA-N
XLogP4.84
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 164622560) is (1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)/C(=C\c3ccc4ncccc4c3)[C@@H]2CC1.
What is the InChIKey of (1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is JKBIHAAYIWPGDJ-PDPKGNBASA-N. The full InChI is InChI=1S/C24H25NO3/c1-15-5-3-11-24(2)22(28-24)21-18(9-7-15)19(23(26)27-21)14-16-8-10-20-17(13-16)6-4-12-25-20/h4-6,8,10,12-14,18,21-22H,3,7,9,11H2,1-2H3/b15-5+,19-14-/t18-,21-,22-,24+/m0/s1.
What are the key properties of (1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 375.47 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7E,11S,12Z)-4,8-dimethyl-12-(quinolin-6-ylmethylidene)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 164622560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).