(1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane

C19H26O3S — CID 23239761

IUPAC(1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)CC[C@@H]2O[C@]2(C)[C@@H]1CC/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O3S/c1-18(2)13-12-17-19(3,22-17)16(18)11-7-8-14-23(20,21)15-9-5-4-6-10-15/h4-6,8-10,14,16-17H,7,11-13H2,1-3H3/b14-8+/t16-,17+,19-/m1/s1
InChIKeyJHFAJQCGHUHBNN-FUBCCZHZSA-N
MW334.48 g/mol
LogP4.35
Rot. Bonds5

About (1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane

(1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 23239761) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is (1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane
PubChem CID23239761
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Name(1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)CC[C@@H]2O[C@]2(C)[C@@H]1CC/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O3S/c1-18(2)13-12-17-19(3,22-17)16(18)11-7-8-14-23(20,21)15-9-5-4-6-10-15/h4-6,8-10,14,16-17H,7,11-13H2,1-3H3/b14-8+/t16-,17+,19-/m1/s1
InChIKeyJHFAJQCGHUHBNN-FUBCCZHZSA-N
XLogP4.35
TPSA46.67 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 ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Endo-2-methoxy-1-methyl-exo-7-phenylsulfonyl-bicyclo[4.1.0]heptane
CID 129744084
(1R,2S,5S,6R,7S)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene
CID 134848225
(1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene
CID 134848226
(5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 134932908
1-Benzoxirene, 1a-[(phenylsulfonyl)methyl] perhydro
CID 573897
3,3,5,5-Tetramethyl-1-(phenylsulfinyl)-7-oxabicyclo[4.1.0]heptane
CID 13611305
1-(Benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol
CID 14993931
(1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol
CID 70302201
Dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-phenyl-lambda4-sulfane
CID 144746824
(1R,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-ol
CID 10546467
cis-(1S,3R)-3-(benzenesulfonylmethyl)-2,2-dimethyl-4-methylidenecyclohexan-1-ol
CID 10902489
(1R,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 10979307

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane (CID 23239761) is (1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane is CC1(C)CC[C@@H]2O[C@]2(C)[C@@H]1CC/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is JHFAJQCGHUHBNN-FUBCCZHZSA-N. The full InChI is InChI=1S/C19H26O3S/c1-18(2)13-12-17-19(3,22-17)16(18)11-7-8-14-23(20,21)15-9-5-4-6-10-15/h4-6,8-10,14,16-17H,7,11-13H2,1-3H3/b14-8+/t16-,17+,19-/m1/s1.
What are the key properties of (1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane?
(1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 334.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-2-[(E)-4-(benzenesulfonyl)but-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 23239761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).