(1S,2R,4R,9R,11S,12R)-9-hydroxy-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C19H29NO4 — CID 118709596

IUPAC(1S,2R,4R,9R,11S,12R)-9-hydroxy-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]2C[C@H]1O
InChIInChI=1S/C19H29NO4/c1-12-6-5-7-19(2)17(24-19)16-13(10-15(12)21)14(18(22)23-16)11-20-8-3-4-9-20/h6,13-17,21H,3-5,7-11H2,1-2H3/t13-,14-,15+,16-,17+,19+/m0/s1
InChIKeyJYDLHDBFEPZUPQ-AMQNGPJSSA-N
MW335.44 g/mol
LogP1.89
Rot. Bonds2

About (1S,2R,4R,9R,11S,12R)-9-hydroxy-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2R,4R,9R,11S,12R)-9-hydroxy-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 118709596) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (1S,2R,4R,9R,11S,12R)-9-hydroxy-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,9R,11S,12R)-9-hydroxy-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID118709596
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(1S,2R,4R,9R,11S,12R)-9-hydroxy-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]2C[C@H]1O
InChIInChI=1S/C19H29NO4/c1-12-6-5-7-19(2)17(24-19)16-13(10-15(12)21)14(18(22)23-16)11-20-8-3-4-9-20/h6,13-17,21H,3-5,7-11H2,1-2H3/t13-,14-,15+,16-,17+,19+/m0/s1
InChIKeyJYDLHDBFEPZUPQ-AMQNGPJSSA-N
XLogP1.89
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,9R,11S,12R)-9-hydroxy-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,9R,11S,12R)-9-hydroxy-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 118709596) is (1S,2R,4R,9R,11S,12R)-9-hydroxy-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,9R,11S,12R)-9-hydroxy-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,9R,11S,12R)-9-hydroxy-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]2C[C@H]1O.
What is the InChIKey of (1S,2R,4R,9R,11S,12R)-9-hydroxy-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is JYDLHDBFEPZUPQ-AMQNGPJSSA-N. The full InChI is InChI=1S/C19H29NO4/c1-12-6-5-7-19(2)17(24-19)16-13(10-15(12)21)14(18(22)23-16)11-20-8-3-4-9-20/h6,13-17,21H,3-5,7-11H2,1-2H3/t13-,14-,15+,16-,17+,19+/m0/s1.
What are the key properties of (1S,2R,4R,9R,11S,12R)-9-hydroxy-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2R,4R,9R,11S,12R)-9-hydroxy-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 335.44 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,9R,11S,12R)-9-hydroxy-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 118709596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).