(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan

C23H24O3S — CID 135063550

IUPAC(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan
SMILESCC1(C)O[C@H](/C=C/c2ccccc2)C2=CC[C@H](S(=O)(=O)c3ccccc3)C21
InChIInChI=1S/C23H24O3S/c1-23(2)22-19(20(26-23)15-13-17-9-5-3-6-10-17)14-16-21(22)27(24,25)18-11-7-4-8-12-18/h3-15,20-22H,16H2,1-2H3/b15-13+/t20-,21+,22?/m1/s1
InChIKeyQHWCZCRVAXYXAD-PYHWLVRGSA-N
MW380.51 g/mol
LogP4.67
Rot. Bonds4

About (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan

(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan (PubChem CID 135063550) has the molecular formula C23H24O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan.

Molecular Properties

Compound Name(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan
PubChem CID135063550
Molecular FormulaC23H24O3S
Molecular Weight380.51 g/mol
Exact Mass380.14
IUPAC Name(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan
SMILESCC1(C)O[C@H](/C=C/c2ccccc2)C2=CC[C@H](S(=O)(=O)c3ccccc3)C21
InChIInChI=1S/C23H24O3S/c1-23(2)22-19(20(26-23)15-13-17-9-5-3-6-10-17)14-16-21(22)27(24,25)18-11-7-4-8-12-18/h3-15,20-22H,16H2,1-2H3/b15-13+/t20-,21+,22?/m1/s1
InChIKeyQHWCZCRVAXYXAD-PYHWLVRGSA-N
XLogP4.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan with MolForge

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

Launch Full Analysis

Related Compounds

5-(Benzenesulfonyl)-2,3-diphenyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 44421527
4-(4-Methylsulfonylphenyl)-3-phenyl-5h-furan
CID 101000336
[(1R,4R,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methanethiol
CID 399574
(5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 59127317
(5R)-5-(2-fluorophenyl)sulfonyl-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 140479696
[(3S,6R)-3-methoxy-6-propan-2-ylcyclohexen-1-yl]sulfonylbenzene
CID 9971699
[(3S,6S)-6-ethyl-3-methoxycyclohexen-1-yl]sulfonylbenzene
CID 10356327
[2-(Benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene
CID 10860113
(1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 10988709
4-Methyl-3-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydrofuran
CID 11141555
1-methyl-4-[(2R)-2-phenylmethoxypentyl]sulfonylbenzene
CID 11450404
[2-(Benzenesulfonyl)-1-methoxyethyl]benzene
CID 13207464

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan?
The IUPAC name of (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan (CID 135063550) is (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan.
What is the SMILES notation for (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan?
The canonical SMILES for (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan is CC1(C)O[C@H](/C=C/c2ccccc2)C2=CC[C@H](S(=O)(=O)c3ccccc3)C21.
What is the InChIKey of (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan?
The InChIKey is QHWCZCRVAXYXAD-PYHWLVRGSA-N. The full InChI is InChI=1S/C23H24O3S/c1-23(2)22-19(20(26-23)15-13-17-9-5-3-6-10-17)14-16-21(22)27(24,25)18-11-7-4-8-12-18/h3-15,20-22H,16H2,1-2H3/b15-13+/t20-,21+,22?/m1/s1.
What are the key properties of (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan?
(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan has a molecular weight of 380.51 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,5-tetrahydrocyclopenta[c]furan is sourced from PubChem (CID 135063550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).