(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan

C23H24O3S — CID 135061977

IUPAC(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan
SMILESCC1(C)O[C@H](/C=C/c2ccccc2)C2C=C[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/h3-16,19-22H,1-2H3/b15-13+/t19?,20-,21+,22?/m1/s1
InChIKeyOXTWASYATLUDPB-WZOKJVATSA-N
MW380.51 g/mol
LogP4.52
Rot. Bonds4

About (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan

(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan (PubChem CID 135061977) 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,4,6a-tetrahydrocyclopenta[c]furan.

Molecular Properties

Compound Name(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan
PubChem CID135061977
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,4,6a-tetrahydrocyclopenta[c]furan
SMILESCC1(C)O[C@H](/C=C/c2ccccc2)C2C=C[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/h3-16,19-22H,1-2H3/b15-13+/t19?,20-,21+,22?/m1/s1
InChIKeyOXTWASYATLUDPB-WZOKJVATSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Benzenesulfonyl)-2,3-diphenyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 44421527
[(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
2-(1-Tosylvinyl)tetrahydrofuran
CID 10514974
[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
1-methyl-4-[(2R)-2-phenylmethoxypentyl]sulfonylbenzene
CID 11450404
[2-(Benzenesulfonyl)-1-methoxyethyl]benzene
CID 13207464
(2E)-2-(benzenesulfonylmethylidene)-5-phenyloxolane
CID 15417455
4-(Benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron
CID 73090291
(2Z)-2-(benzenesulfonylmethylidene)-5-phenyloxolane
CID 102227456

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan?
The IUPAC name of (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan (CID 135061977) is (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan.
What is the SMILES notation for (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan?
The canonical SMILES for (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan is CC1(C)O[C@H](/C=C/c2ccccc2)C2C=C[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,4,6a-tetrahydrocyclopenta[c]furan?
The InChIKey is OXTWASYATLUDPB-WZOKJVATSA-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/h3-16,19-22H,1-2H3/b15-13+/t19?,20-,21+,22?/m1/s1.
What are the key properties of (1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan?
(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-[(E)-2-phenylethenyl]-1,3a,4,6a-tetrahydrocyclopenta[c]furan has a molecular weight of 380.51 g/mol, XLogP of 4.52, 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,4,6a-tetrahydrocyclopenta[c]furan is sourced from PubChem (CID 135061977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).