(1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan

C19H24O3S — CID 135063210

IUPAC(1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan
SMILESCC(C)=C[C@H]1OC(C)(C)C2C1C=C[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H24O3S/c1-13(2)12-16-15-10-11-17(18(15)19(3,4)22-16)23(20,21)14-8-6-5-7-9-14/h5-12,15-18H,1-4H3/t15?,16-,17+,18?/m1/s1
InChIKeyZDNSQYWWBITUDF-UMQBVGHOSA-N
MW332.47 g/mol
LogP3.77
Rot. Bonds3

About (1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan

(1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan (PubChem CID 135063210) has the molecular formula C19H24O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is (1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan.

Molecular Properties

Compound Name(1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan
PubChem CID135063210
Molecular FormulaC19H24O3S
Molecular Weight332.47 g/mol
Exact Mass332.14
IUPAC Name(1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan
SMILESCC(C)=C[C@H]1OC(C)(C)C2C1C=C[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H24O3S/c1-13(2)12-16-15-10-11-17(18(15)19(3,4)22-16)23(20,21)14-8-6-5-7-9-14/h5-12,15-18H,1-4H3/t15?,16-,17+,18?/m1/s1
InChIKeyZDNSQYWWBITUDF-UMQBVGHOSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.77
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

2,2,4,7a-Tetramethyl-6-(phenylsulfonyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole
CID 85341584
[(1R,4R,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methanethiol
CID 399574
[(3S,6R)-3-methoxy-6-propan-2-ylcyclohexen-1-yl]sulfonylbenzene
CID 9971699
[(3S,6S)-3-methoxy-6-methylcyclohexen-1-yl]sulfonylbenzene
CID 11777707
2-(1-Tosylvinyl)tetrahydrofuran
CID 10514974
(1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 10988709
(2R,3S)-5-(benzenesulfonyl)-2-[(2S)-but-3-en-2-yl]-3-methyloxolane
CID 11822031
1-Methyl-4-[2-(4-methylpent-1-en-3-yloxy)prop-2-enylsulfonyl]benzene
CID 13842665
(2R,6R)-2-[1-(benzenesulfonyl)ethyl]-6-ethyl-5-methyl-3,6-dihydro-2H-pyran
CID 15231931
(2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane
CID 91992795
(1R,4R,7S)-2-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene
CID 101876039
2,2-Dimethyl-4-(4-methylphenyl)sulfonyl-1-oxaspiro[4.4]non-3-ene
CID 132600199

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan?
The IUPAC name of (1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan (CID 135063210) is (1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan.
What is the SMILES notation for (1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan?
The canonical SMILES for (1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan is CC(C)=C[C@H]1OC(C)(C)C2C1C=C[C@@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan?
The InChIKey is ZDNSQYWWBITUDF-UMQBVGHOSA-N. The full InChI is InChI=1S/C19H24O3S/c1-13(2)12-16-15-10-11-17(18(15)19(3,4)22-16)23(20,21)14-8-6-5-7-9-14/h5-12,15-18H,1-4H3/t15?,16-,17+,18?/m1/s1.
What are the key properties of (1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan?
(1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan has a molecular weight of 332.47 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan is sourced from PubChem (CID 135063210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).