[3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

C36H40O11S — CID 138659175

IUPAC[3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESC=CC(=O)C([C@H]1C(CC(OC)OC)OC(CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)C1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H40O11S/c1-5-28(37)34(48(40,41)27-19-13-8-14-20-27)32-29(22-31(42-2)43-3)47-30(33(32)44-4)21-26(46-36(39)25-17-11-7-12-18-25)23-45-35(38)24-15-9-6-10-16-24/h5-20,26,29-34H,1,21-23H2,2-4H3/t26?,29?,30?,32-,33?,34?/m0/s1
InChIKeyFSMDNSTUDIWUMX-FAXGVLKSSA-N
MW680.77 g/mol
LogP4.46
Rot. Bonds17

About [3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

[3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (PubChem CID 138659175) has the molecular formula C36H40O11S and a molecular weight of 680.77 g/mol. Its IUPAC name is [3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.

Molecular Properties

Compound Name[3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
PubChem CID138659175
Molecular FormulaC36H40O11S
Molecular Weight680.77 g/mol
Exact Mass680.23
IUPAC Name[3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESC=CC(=O)C([C@H]1C(CC(OC)OC)OC(CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)C1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H40O11S/c1-5-28(37)34(48(40,41)27-19-13-8-14-20-27)32-29(22-31(42-2)43-3)47-30(33(32)44-4)21-26(46-36(39)25-17-11-7-12-18-25)23-45-35(38)24-15-9-6-10-16-24/h5-20,26,29-34H,1,21-23H2,2-4H3/t26?,29?,30?,32-,33?,34?/m0/s1
InChIKeyFSMDNSTUDIWUMX-FAXGVLKSSA-N
XLogP4.46
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The IUPAC name of [3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (CID 138659175) is [3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.
What is the SMILES notation for [3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The canonical SMILES for [3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is C=CC(=O)C([C@H]1C(CC(OC)OC)OC(CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)C1OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of [3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The InChIKey is FSMDNSTUDIWUMX-FAXGVLKSSA-N. The full InChI is InChI=1S/C36H40O11S/c1-5-28(37)34(48(40,41)27-19-13-8-14-20-27)32-29(22-31(42-2)43-3)47-30(33(32)44-4)21-26(46-36(39)25-17-11-7-12-18-25)23-45-35(38)24-15-9-6-10-16-24/h5-20,26,29-34H,1,21-23H2,2-4H3/t26?,29?,30?,32-,33?,34?/m0/s1.
What are the key properties of [3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
[3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate has a molecular weight of 680.77 g/mol, XLogP of 4.46, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is sourced from PubChem (CID 138659175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).