(1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol

C15H18O4S — CID 138984111

IUPAC(1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol
SMILESC=CCC[C@@]1(O)OC[C@H]2C[C@]21S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O4S/c1-2-3-9-15(16)14(10-12(14)11-19-15)20(17,18)13-7-5-4-6-8-13/h2,4-8,12,16H,1,3,9-11H2/t12-,14+,15-/m1/s1
InChIKeyQXCIPSKZEMIFMQ-VHDGCEQUSA-N
MW294.37 g/mol
LogP1.90
Rot. Bonds5

About (1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol

(1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol (PubChem CID 138984111) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is (1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol.

Molecular Properties

Compound Name(1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol
PubChem CID138984111
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name(1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol
SMILESC=CCC[C@@]1(O)OC[C@H]2C[C@]21S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O4S/c1-2-3-9-15(16)14(10-12(14)11-19-15)20(17,18)13-7-5-4-6-8-13/h2,4-8,12,16H,1,3,9-11H2/t12-,14+,15-/m1/s1
InChIKeyQXCIPSKZEMIFMQ-VHDGCEQUSA-N
XLogP1.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol with MolForge

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Related Compounds

(4R,6R)-4-(benzenesulfinyl)-6-methyl-1,10-dioxaspiro[4.5]decane
CID 13924998
(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
CID 134878901
(1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine]
CID 138984017
(1S,2S,5R)-1-(benzenesulfonyl)-2-but-3-enyl-2-prop-2-enyl-3-oxabicyclo[3.1.0]hexane
CID 138984112
(4S)-4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decane
CID 15062011
(4S,5S)-4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decane
CID 21603391
(6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol
CID 10380821
(5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxolan-2-ol
CID 10469985
3-[(1R,2S,4R,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol
CID 10902922
(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
CID 11526365
3-[(1S,2R,4S,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol
CID 101007227
3-[(1S,2S,4R,5S)-4-(3-hydroxypropyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol
CID 101007228

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol?
The IUPAC name of (1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol (CID 138984111) is (1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol.
What is the SMILES notation for (1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol?
The canonical SMILES for (1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol is C=CCC[C@@]1(O)OC[C@H]2C[C@]21S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol?
The InChIKey is QXCIPSKZEMIFMQ-VHDGCEQUSA-N. The full InChI is InChI=1S/C15H18O4S/c1-2-3-9-15(16)14(10-12(14)11-19-15)20(17,18)13-7-5-4-6-8-13/h2,4-8,12,16H,1,3,9-11H2/t12-,14+,15-/m1/s1.
What are the key properties of (1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol?
(1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol has a molecular weight of 294.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-1-(benzenesulfonyl)-2-but-3-enyl-3-oxabicyclo[3.1.0]hexan-2-ol is sourced from PubChem (CID 138984111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).