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

C21H33NO3 — CID 11302455

IUPAC(4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)OC2C2OC(=O)[C@@H](CN3CCC(C)CC3)C2CC1
InChIInChI=1S/C21H33NO3/c1-14-5-4-10-21(3)19(25-21)18-16(7-6-14)17(20(23)24-18)13-22-11-8-15(2)9-12-22/h5,15-19H,4,6-13H2,1-3H3/b14-5+/t16?,17-,18?,19?,21+/m0/s1
InChIKeyYSDNXMPRWQCDRC-OKEKQKKYSA-N
MW347.50 g/mol
LogP3.55
Rot. Bonds2

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

(4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 11302455) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is (4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID11302455
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name(4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)OC2C2OC(=O)[C@@H](CN3CCC(C)CC3)C2CC1
InChIInChI=1S/C21H33NO3/c1-14-5-4-10-21(3)19(25-21)18-16(7-6-14)17(20(23)24-18)13-22-11-8-15(2)9-12-22/h5,15-19H,4,6-13H2,1-3H3/b14-5+/t16?,17-,18?,19?,21+/m0/s1
InChIKeyYSDNXMPRWQCDRC-OKEKQKKYSA-N
XLogP3.55
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-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

Related Compounds

(1S,2S,4R,7Z,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71718431
(1S,2R,4R,11S,12R)-12-[(3,3-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70688251
(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
(1R,2S,4R,7E,11S,12R)-12-(ethoxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71766593
(1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 11438632
12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 72975075
N-[[(1S,2S,4S,7Z,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]acetamide
CID 163004076
(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71719032
(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
(E)-but-2-enedioic acid;(1S,2R,4R,11S,12R)-12-[(dimethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71455956
(1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde
CID 71766735
(1R,2S,4S,7E,9S,11R,12S)-9-hydroxy-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 139082001

Frequently Asked Questions

What is the IUPAC name of (4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 11302455) is (4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C/C1=C\CC[C@@]2(C)OC2C2OC(=O)[C@@H](CN3CCC(C)CC3)C2CC1.
What is the InChIKey of (4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is YSDNXMPRWQCDRC-OKEKQKKYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-14-5-4-10-21(3)19(25-21)18-16(7-6-14)17(20(23)24-18)13-22-11-8-15(2)9-12-22/h5,15-19H,4,6-13H2,1-3H3/b14-5+/t16?,17-,18?,19?,21+/m0/s1.
What are the key properties of (4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 347.50 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 11302455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).