[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate

C32H43NO8SSi — CID 139761213

IUPAC[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1c(OC(C)C)cc2oc(Sc3ccc(OC(=O)N4CCC[C@H]4CO[Si](C)(C)C(C)(C)C)cc3)cc(=O)c2c1OC
InChIInChI=1S/C32H43NO8SSi/c1-20(2)39-26-18-25-28(30(37-7)29(26)36-6)24(34)17-27(41-25)42-23-14-12-22(13-15-23)40-31(35)33-16-10-11-21(33)19-38-43(8,9)32(3,4)5/h12-15,17-18,20-21H,10-11,16,19H2,1-9H3/t21-/m0/s1
InChIKeyWTMWQNZNXMHONS-NRFANRHFSA-N
MW629.85 g/mol
LogP7.73
Rot. Bonds10

About [4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate

[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 139761213) has the molecular formula C32H43NO8SSi and a molecular weight of 629.85 g/mol. Its IUPAC name is [4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID139761213
Molecular FormulaC32H43NO8SSi
Molecular Weight629.85 g/mol
Exact Mass629.25
IUPAC Name[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1c(OC(C)C)cc2oc(Sc3ccc(OC(=O)N4CCC[C@H]4CO[Si](C)(C)C(C)(C)C)cc3)cc(=O)c2c1OC
InChIInChI=1S/C32H43NO8SSi/c1-20(2)39-26-18-25-28(30(37-7)29(26)36-6)24(34)17-27(41-25)42-23-14-12-22(13-15-23)40-31(35)33-16-10-11-21(33)19-38-43(8,9)32(3,4)5/h12-15,17-18,20-21H,10-11,16,19H2,1-9H3/t21-/m0/s1
InChIKeyWTMWQNZNXMHONS-NRFANRHFSA-N
XLogP7.73
TPSA96.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of [4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate (CID 139761213) is [4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for [4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate is COc1c(OC(C)C)cc2oc(Sc3ccc(OC(=O)N4CCC[C@H]4CO[Si](C)(C)C(C)(C)C)cc3)cc(=O)c2c1OC.
What is the InChIKey of [4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is WTMWQNZNXMHONS-NRFANRHFSA-N. The full InChI is InChI=1S/C32H43NO8SSi/c1-20(2)39-26-18-25-28(30(37-7)29(26)36-6)24(34)17-27(41-25)42-23-14-12-22(13-15-23)40-31(35)33-16-10-11-21(33)19-38-43(8,9)32(3,4)5/h12-15,17-18,20-21H,10-11,16,19H2,1-9H3/t21-/m0/s1.
What are the key properties of [4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?
[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 629.85 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139761213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).