2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate

C30H35NO9S — CID 139761208

IUPAC2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOc1c(OC(C)C)cc2oc(Sc3ccc(OC(=O)N4CCC[C@H]4C(=O)OC(C)(C)C)cc3)cc(=O)c2c1OC
InChIInChI=1S/C30H35NO9S/c1-17(2)37-23-16-22-25(27(36-7)26(23)35-6)21(32)15-24(39-22)41-19-12-10-18(11-13-19)38-29(34)31-14-8-9-20(31)28(33)40-30(3,4)5/h10-13,15-17,20H,8-9,14H2,1-7H3/t20-/m0/s1
InChIKeyQPUDOYUOMBTOFU-FQEVSTJZSA-N
MW585.68 g/mol
LogP6.05
Rot. Bonds8

About 2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate

2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 139761208) has the molecular formula C30H35NO9S and a molecular weight of 585.68 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID139761208
Molecular FormulaC30H35NO9S
Molecular Weight585.68 g/mol
Exact Mass585.20
IUPAC Name2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOc1c(OC(C)C)cc2oc(Sc3ccc(OC(=O)N4CCC[C@H]4C(=O)OC(C)(C)C)cc3)cc(=O)c2c1OC
InChIInChI=1S/C30H35NO9S/c1-17(2)37-23-16-22-25(27(36-7)26(23)35-6)21(32)15-24(39-22)41-19-12-10-18(11-13-19)38-29(34)31-14-8-9-20(31)28(33)40-30(3,4)5/h10-13,15-17,20H,8-9,14H2,1-7H3/t20-/m0/s1
InChIKeyQPUDOYUOMBTOFU-FQEVSTJZSA-N
XLogP6.05
TPSA113.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

[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
2-(4-hydroxyphenyl)sulfanyl-5,6-dimethoxy-7-propan-2-yloxychromen-4-one
CID 11509319
2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 23880503
6-methoxy-5,7-di(propan-2-yloxy)-2-[(4-propan-2-yloxyphenyl)methylsulfanyl]chromen-4-one
CID 142681773
1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 3277960
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate
CID 101073780
tert-butyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123462936
1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate
CID 3822436
1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 87040071
2-O-tert-butyl 1-O-(2-methylpropyl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 115536127
1-O-tert-butyl 2-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzofuran-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611081

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 139761208) is 2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate is COc1c(OC(C)C)cc2oc(Sc3ccc(OC(=O)N4CCC[C@H]4C(=O)OC(C)(C)C)cc3)cc(=O)c2c1OC.
What is the InChIKey of 2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is QPUDOYUOMBTOFU-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H35NO9S/c1-17(2)37-23-16-22-25(27(36-7)26(23)35-6)21(32)15-24(39-22)41-19-12-10-18(11-13-19)38-29(34)31-14-8-9-20(31)28(33)40-30(3,4)5/h10-13,15-17,20H,8-9,14H2,1-7H3/t20-/m0/s1.
What are the key properties of 2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 585.68 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-[4-(5,6-dimethoxy-4-oxo-7-propan-2-yloxychromen-2-yl)sulfanylphenyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 139761208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).