(1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

C19H26O3S — CID 11221337

IUPAC(1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESC=CCC([C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O3S/c1-5-9-15(23(20,21)14-10-7-6-8-11-14)17-18(2,3)16-12-13-19(17,4)22-16/h5-8,10-11,15-17H,1,9,12-13H2,2-4H3/t15?,16-,17-,19+/m0/s1
InChIKeyHPHKBBFOKHLXGG-OSCZMGMTSA-N
MW334.48 g/mol
LogP4.00
Rot. Bonds5

About (1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

(1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 11221337) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is (1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
PubChem CID11221337
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Name(1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESC=CCC([C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O3S/c1-5-9-15(23(20,21)14-10-7-6-8-11-14)17-18(2,3)16-12-13-19(17,4)22-16/h5-8,10-11,15-17H,1,9,12-13H2,2-4H3/t15?,16-,17-,19+/m0/s1
InChIKeyHPHKBBFOKHLXGG-OSCZMGMTSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane 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 (1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (CID 11221337) is (1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is C=CCC([C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is HPHKBBFOKHLXGG-OSCZMGMTSA-N. The full InChI is InChI=1S/C19H26O3S/c1-5-9-15(23(20,21)14-10-7-6-8-11-14)17-18(2,3)16-12-13-19(17,4)22-16/h5-8,10-11,15-17H,1,9,12-13H2,2-4H3/t15?,16-,17-,19+/m0/s1.
What are the key properties of (1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
(1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 334.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-[1-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 11221337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).