(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C23H27N3O3 — CID 71457755

IUPAC(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](Cn3cc(-c4ccccc4)nn3)[C@@H]2CC1
InChIInChI=1S/C23H27N3O3/c1-15-7-6-12-23(2)21(29-23)20-17(11-10-15)18(22(27)28-20)13-26-14-19(24-25-26)16-8-4-3-5-9-16/h3-5,7-9,14,17-18,20-21H,6,10-13H2,1-2H3/t17-,18-,20-,21+,23+/m0/s1
InChIKeyQWXIKHODOAZTAO-DUZVJDNUSA-N
MW393.49 g/mol
LogP3.78
Rot. Bonds3

About (1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 71457755) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID71457755
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](Cn3cc(-c4ccccc4)nn3)[C@@H]2CC1
InChIInChI=1S/C23H27N3O3/c1-15-7-6-12-23(2)21(29-23)20-17(11-10-15)18(22(27)28-20)13-26-14-19(24-25-26)16-8-4-3-5-9-16/h3-5,7-9,14,17-18,20-21H,6,10-13H2,1-2H3/t17-,18-,20-,21+,23+/m0/s1
InChIKeyQWXIKHODOAZTAO-DUZVJDNUSA-N
XLogP3.78
TPSA69.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 71457755) is (1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](Cn3cc(-c4ccccc4)nn3)[C@@H]2CC1.
What is the InChIKey of (1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is QWXIKHODOAZTAO-DUZVJDNUSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15-7-6-12-23(2)21(29-23)20-17(11-10-15)18(22(27)28-20)13-26-14-19(24-25-26)16-8-4-3-5-9-16/h3-5,7-9,14,17-18,20-21H,6,10-13H2,1-2H3/t17-,18-,20-,21+,23+/m0/s1.
What are the key properties of (1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 393.49 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,11S,12R)-4,8-dimethyl-12-[(4-phenyltriazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 71457755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).