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

C19H29NO3 — CID 70681872

IUPAC(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-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](CN3CCCC3)[C@@H]2CC1
InChIInChI=1S/C19H29NO3/c1-13-6-5-9-19(2)17(23-19)16-14(8-7-13)15(18(21)22-16)12-20-10-3-4-11-20/h6,14-17H,3-5,7-12H2,1-2H3/t14-,15-,16-,17+,19+/m0/s1
InChIKeyDOMMRWACTLYMQL-YTGMWSOZSA-N
MW319.45 g/mol
LogP2.92
Rot. Bonds2

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

(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 70681872) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID70681872
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-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](CN3CCCC3)[C@@H]2CC1
InChIInChI=1S/C19H29NO3/c1-13-6-5-9-19(2)17(23-19)16-14(8-7-13)15(18(21)22-16)12-20-10-3-4-11-20/h6,14-17H,3-5,7-12H2,1-2H3/t14-,15-,16-,17+,19+/m0/s1
InChIKeyDOMMRWACTLYMQL-YTGMWSOZSA-N
XLogP2.92
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 70681872) is (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-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](CN3CCCC3)[C@@H]2CC1.
What is the InChIKey of (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is DOMMRWACTLYMQL-YTGMWSOZSA-N. The full InChI is InChI=1S/C19H29NO3/c1-13-6-5-9-19(2)17(23-19)16-14(8-7-13)15(18(21)22-16)12-20-10-3-4-11-20/h6,14-17H,3-5,7-12H2,1-2H3/t14-,15-,16-,17+,19+/m0/s1.
What are the key properties of (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 319.45 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,11S,12R)-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 70681872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).