(1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane

C21H22O5S — CID 11696717

IUPAC(1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane
SMILESC=C[C@@H]1O[C@H](COCc2ccccc2)[C@H]2O[C@@]12S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22O5S/c1-3-19-21(27(22,23)17-11-9-15(2)10-12-17)20(26-21)18(25-19)14-24-13-16-7-5-4-6-8-16/h3-12,18-20H,1,13-14H2,2H3/t18-,19+,20-,21-/m1/s1
InChIKeyMULIAGCUCKNJFQ-PLACYPQZSA-N
MW386.47 g/mol
LogP3.03
Rot. Bonds7

About (1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane

(1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane (PubChem CID 11696717) has the molecular formula C21H22O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is (1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane
PubChem CID11696717
Molecular FormulaC21H22O5S
Molecular Weight386.47 g/mol
Exact Mass386.12
IUPAC Name(1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane
SMILESC=C[C@@H]1O[C@H](COCc2ccccc2)[C@H]2O[C@@]12S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22O5S/c1-3-19-21(27(22,23)17-11-9-15(2)10-12-17)20(26-21)18(25-19)14-24-13-16-7-5-4-6-8-16/h3-12,18-20H,1,13-14H2,2H3/t18-,19+,20-,21-/m1/s1
InChIKeyMULIAGCUCKNJFQ-PLACYPQZSA-N
XLogP3.03
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614354
[4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614353
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
(3aR,4S,6R,6aS)-4-ethenyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852419
[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11801923
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
CID 161269952
N-[(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
CID 102217218
(2R,3S,4S,5S,6S)-5-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 101009719
trimethyl-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]silane
CID 11736511
(2S,3R,4S,5S,6R)-2-ethenyl-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 122227332
(2R,3R,4S,5R,6R)-2-ethylsulfonyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101169404

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane (CID 11696717) is (1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane is C=C[C@@H]1O[C@H](COCc2ccccc2)[C@H]2O[C@@]12S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane?
The InChIKey is MULIAGCUCKNJFQ-PLACYPQZSA-N. The full InChI is InChI=1S/C21H22O5S/c1-3-19-21(27(22,23)17-11-9-15(2)10-12-17)20(26-21)18(25-19)14-24-13-16-7-5-4-6-8-16/h3-12,18-20H,1,13-14H2,2H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of (1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane?
(1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane has a molecular weight of 386.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane is sourced from PubChem (CID 11696717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).