prop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H33NO6SSi — CID 10939929

IUPACprop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(COc2ccccc2)S[C@H]2N1C(=O)[C@]2(CO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C24H33NO6SSi/c1-8-14-29-20(26)19-18(15-30-17-12-10-9-11-13-17)32-22-24(28-5,21(27)25(19)22)16-31-33(6,7)23(2,3)4/h8-13,22H,1,14-16H2,2-7H3/t22-,24+/m1/s1
InChIKeyUNNZQKHAWJLFPT-VWNXMTODSA-N
MW491.68 g/mol
LogP4.33
Rot. Bonds10

About prop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10939929) has the molecular formula C24H33NO6SSi and a molecular weight of 491.68 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10939929
Molecular FormulaC24H33NO6SSi
Molecular Weight491.68 g/mol
Exact Mass491.18
IUPAC Nameprop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(COc2ccccc2)S[C@H]2N1C(=O)[C@]2(CO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C24H33NO6SSi/c1-8-14-29-20(26)19-18(15-30-17-12-10-9-11-13-17)32-22-24(28-5,21(27)25(19)22)16-31-33(6,7)23(2,3)4/h8-13,22H,1,14-16H2,2-7H3/t22-,24+/m1/s1
InChIKeyUNNZQKHAWJLFPT-VWNXMTODSA-N
XLogP4.33
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10939929) is prop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(COc2ccccc2)S[C@H]2N1C(=O)[C@]2(CO[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of prop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is UNNZQKHAWJLFPT-VWNXMTODSA-N. The full InChI is InChI=1S/C24H33NO6SSi/c1-8-14-29-20(26)19-18(15-30-17-12-10-9-11-13-17)32-22-24(28-5,21(27)25(19)22)16-31-33(6,7)23(2,3)4/h8-13,22H,1,14-16H2,2-7H3/t22-,24+/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 491.68 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10939929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).