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

C19H31NO3 — CID 11438632

IUPAC(1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCCN(CC)C[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@H]21
InChIInChI=1S/C19H31NO3/c1-5-20(6-2)12-15-14-10-9-13(3)8-7-11-19(4)17(23-19)16(14)22-18(15)21/h8,14-17H,5-7,9-12H2,1-4H3/b13-8+/t14-,15-,16-,17+,19+/m0/s1
InChIKeyHQQPHJZDRXXSAK-KLMQZIPYSA-N
MW321.46 g/mol
LogP3.16
Rot. Bonds4

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

(1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 11438632) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is (1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID11438632
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name(1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCCN(CC)C[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@H]21
InChIInChI=1S/C19H31NO3/c1-5-20(6-2)12-15-14-10-9-13(3)8-7-11-19(4)17(23-19)16(14)22-18(15)21/h8,14-17H,5-7,9-12H2,1-4H3/b13-8+/t14-,15-,16-,17+,19+/m0/s1
InChIKeyHQQPHJZDRXXSAK-KLMQZIPYSA-N
XLogP3.16
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.16
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'}

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Related Compounds

(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
(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
(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
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)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71718431
(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
(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
(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
(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
(E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 45273414
(1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 140918607

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (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) is (1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is CCN(CC)C[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@H]21.
What is the InChIKey of (1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is HQQPHJZDRXXSAK-KLMQZIPYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-5-20(6-2)12-15-14-10-9-13(3)8-7-11-19(4)17(23-19)16(14)22-18(15)21/h8,14-17H,5-7,9-12H2,1-4H3/b13-8+/t14-,15-,16-,17+,19+/m0/s1.
What are the key properties of (1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 321.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 11438632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).