(1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

C19H29NO4 — CID 10806726

IUPAC(1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESCCC/C=C/[C@@H](O)[C@@H](C)C(=O)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C19H29NO4/c1-5-6-7-8-14(21)12(2)16(22)20-17(23)24-15-11-13-9-10-19(15,20)18(13,3)4/h7-8,12-15,21H,5-6,9-11H2,1-4H3/b8-7+/t12-,13-,14-,15-,19-/m1/s1
InChIKeyJNDMPJABQIGPRH-USWPPSCZSA-N
MW335.44 g/mol
LogP3.27
Rot. Bonds5

About (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

(1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (PubChem CID 10806726) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.

Molecular Properties

Compound Name(1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
PubChem CID10806726
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESCCC/C=C/[C@@H](O)[C@@H](C)C(=O)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C19H29NO4/c1-5-6-7-8-14(21)12(2)16(22)20-17(23)24-15-11-13-9-10-19(15,20)18(13,3)4/h7-8,12-15,21H,5-6,9-11H2,1-4H3/b8-7+/t12-,13-,14-,15-,19-/m1/s1
InChIKeyJNDMPJABQIGPRH-USWPPSCZSA-N
XLogP3.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The IUPAC name of (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (CID 10806726) is (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.
What is the SMILES notation for (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The canonical SMILES for (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is CCC/C=C/[C@@H](O)[C@@H](C)C(=O)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C.
What is the InChIKey of (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The InChIKey is JNDMPJABQIGPRH-USWPPSCZSA-N. The full InChI is InChI=1S/C19H29NO4/c1-5-6-7-8-14(21)12(2)16(22)20-17(23)24-15-11-13-9-10-19(15,20)18(13,3)4/h7-8,12-15,21H,5-6,9-11H2,1-4H3/b8-7+/t12-,13-,14-,15-,19-/m1/s1.
What are the key properties of (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
(1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one has a molecular weight of 335.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-2-[(E,2R,3R)-3-hydroxy-2-methyloct-4-enoyl]-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is sourced from PubChem (CID 10806726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).