(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane

C23H28O5S — CID 134844361

IUPAC(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
SMILESC=CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H28O5S/c1-3-10-21-20(17-29(24,25)19-13-8-5-9-14-19)23(26-2)22(28-21)16-27-15-18-11-6-4-7-12-18/h3-9,11-14,20-23H,1,10,15-17H2,2H3/t20-,21+,22+,23+/m0/s1
InChIKeyPLBUFSDVYPQTDL-WBADGQHESA-N
MW416.54 g/mol
LogP3.65
Rot. Bonds10

About (2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane

(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane (PubChem CID 134844361) has the molecular formula C23H28O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is (2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane.

Molecular Properties

Compound Name(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
PubChem CID134844361
Molecular FormulaC23H28O5S
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Name(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
SMILESC=CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H28O5S/c1-3-10-21-20(17-29(24,25)19-13-8-5-9-14-19)23(26-2)22(28-21)16-27-15-18-11-6-4-7-12-18/h3-9,11-14,20-23H,1,10,15-17H2,2H3/t20-,21+,22+,23+/m0/s1
InChIKeyPLBUFSDVYPQTDL-WBADGQHESA-N
XLogP3.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate
CID 11124519
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642
[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
CID 134854229
{[2-(Benzenesulfinyl)ethoxy]methyl}benzene
CID 12338420
2-(Benzenesulfinyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 14017982
(2R,3R,4S,5R)-3,4,5-tris(benzyloxy)-2-((benzyloxy)methyl)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran
CID 156044833

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane?
The IUPAC name of (2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane (CID 134844361) is (2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane.
What is the SMILES notation for (2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane?
The canonical SMILES for (2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane is C=CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane?
The InChIKey is PLBUFSDVYPQTDL-WBADGQHESA-N. The full InChI is InChI=1S/C23H28O5S/c1-3-10-21-20(17-29(24,25)19-13-8-5-9-14-19)23(26-2)22(28-21)16-27-15-18-11-6-4-7-12-18/h3-9,11-14,20-23H,1,10,15-17H2,2H3/t20-,21+,22+,23+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane?
(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane has a molecular weight of 416.54 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane is sourced from PubChem (CID 134844361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).