[(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate

C26H31N3O5SSi — CID 15922589

IUPAC[(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate
SMILESCC(=O)O[C@@H](C#C[Si](C)(C)C)C[C@@H]1c2cc3c(cc2CN2CC[C@H](OC(=S)n4ccnc4)[C@@H]12)OCO3
InChIInChI=1S/C26H31N3O5SSi/c1-17(30)33-19(6-10-36(2,3)4)12-21-20-13-24-23(31-16-32-24)11-18(20)14-28-8-5-22(25(21)28)34-26(35)29-9-7-27-15-29/h7,9,11,13,15,19,21-22,25H,5,8,12,14,16H2,1-4H3/t19-,21+,22-,25+/m0/s1
InChIKeyUXWKWCAHKBFTOP-XIXAVDCQSA-N
MW525.70 g/mol
LogP3.70
Rot. Bonds4

About [(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate

[(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate (PubChem CID 15922589) has the molecular formula C26H31N3O5SSi and a molecular weight of 525.70 g/mol. Its IUPAC name is [(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate
PubChem CID15922589
Molecular FormulaC26H31N3O5SSi
Molecular Weight525.70 g/mol
Exact Mass525.18
IUPAC Name[(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate
SMILESCC(=O)O[C@@H](C#C[Si](C)(C)C)C[C@@H]1c2cc3c(cc2CN2CC[C@H](OC(=S)n4ccnc4)[C@@H]12)OCO3
InChIInChI=1S/C26H31N3O5SSi/c1-17(30)33-19(6-10-36(2,3)4)12-21-20-13-24-23(31-16-32-24)11-18(20)14-28-8-5-22(25(21)28)34-26(35)29-9-7-27-15-29/h7,9,11,13,15,19,21-22,25H,5,8,12,14,16H2,1-4H3/t19-,21+,22-,25+/m0/s1
InChIKeyUXWKWCAHKBFTOP-XIXAVDCQSA-N
XLogP3.70
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate with MolForge

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Related Compounds

[(1R,15S,16Z,17R,19R)-16-(trimethylsilylmethylidene)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate
CID 101208634
[(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
CID 139089575
[(1S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
CID 163067757
[(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
CID 57400300
N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide
CID 81257632
(1R,15S,17R,18S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-17,18-diol
CID 906431
(1R)-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione
CID 102210969
methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 102064488
[(1S,13S,16S,17R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl] acetate
CID 52937386
O-[(1R,2R,7S,8aR)-1,2-bis(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] imidazole-1-carbothioate
CID 10523264
[(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate
CID 10387460
(1-acetylpiperidin-4-yl)methyl imidazole-1-carboxylate
CID 135338878

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate?
The IUPAC name of [(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate (CID 15922589) is [(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate.
What is the SMILES notation for [(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate?
The canonical SMILES for [(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate is CC(=O)O[C@@H](C#C[Si](C)(C)C)C[C@@H]1c2cc3c(cc2CN2CC[C@H](OC(=S)n4ccnc4)[C@@H]12)OCO3.
What is the InChIKey of [(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate?
The InChIKey is UXWKWCAHKBFTOP-XIXAVDCQSA-N. The full InChI is InChI=1S/C26H31N3O5SSi/c1-17(30)33-19(6-10-36(2,3)4)12-21-20-13-24-23(31-16-32-24)11-18(20)14-28-8-5-22(25(21)28)34-26(35)29-9-7-27-15-29/h7,9,11,13,15,19,21-22,25H,5,8,12,14,16H2,1-4H3/t19-,21+,22-,25+/m0/s1.
What are the key properties of [(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate?
[(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate has a molecular weight of 525.70 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(9S,9aR,10R)-9-(imidazole-1-carbothioyloxy)-5,7,8,9,9a,10-hexahydro-[1,3]benzodioxolo[5,6-f]indolizin-10-yl]-4-trimethylsilylbut-3-yn-2-yl] acetate is sourced from PubChem (CID 15922589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).