[(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

C22H29NO4Si — CID 101208634

IUPAC[(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
SMILESCC(=O)O[C@@H]1C[C@@H]2c3cc4c(cc3CN3CC[C@@H](/C1=C/[Si](C)(C)C)[C@@H]23)OCO4
InChIInChI=1S/C22H29NO4Si/c1-13(24)27-19-9-17-16-8-21-20(25-12-26-21)7-14(16)10-23-6-5-15(22(17)23)18(19)11-28(2,3)4/h7-8,11,15,17,19,22H,5-6,9-10,12H2,1-4H3/b18-11-/t15-,17+,19+,22-/m0/s1
InChIKeyLZNAEOWNTWTVCY-PZMRRAPMSA-N
MW399.56 g/mol
LogP3.84
Rot. Bonds2

About [(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

[(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 (PubChem CID 101208634) has the molecular formula C22H29NO4Si and a molecular weight of 399.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101208634
Molecular FormulaC22H29NO4Si
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C[C@@H]2c3cc4c(cc3CN3CC[C@@H](/C1=C/[Si](C)(C)C)[C@@H]23)OCO4
InChIInChI=1S/C22H29NO4Si/c1-13(24)27-19-9-17-16-8-21-20(25-12-26-21)7-14(16)10-23-6-5-15(22(17)23)18(19)11-28(2,3)4/h7-8,11,15,17,19,22H,5-6,9-10,12H2,1-4H3/b18-11-/t15-,17+,19+,22-/m0/s1
InChIKeyLZNAEOWNTWTVCY-PZMRRAPMSA-N
XLogP3.84
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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,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
[(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
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935
[(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
[(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,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
2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate
CID 11200211
(1S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol
CID 143947058
[(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate
CID 10405694
[(2S,3S,4aS,11bR)-3-acetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 102015672

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C[C@@H]2c3cc4c(cc3CN3CC[C@@H](/C1=C/[Si](C)(C)C)[C@@H]23)OCO4.
What is the InChIKey of [(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?
The InChIKey is LZNAEOWNTWTVCY-PZMRRAPMSA-N. The full InChI is InChI=1S/C22H29NO4Si/c1-13(24)27-19-9-17-16-8-21-20(25-12-26-21)7-14(16)10-23-6-5-15(22(17)23)18(19)11-28(2,3)4/h7-8,11,15,17,19,22H,5-6,9-10,12H2,1-4H3/b18-11-/t15-,17+,19+,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 399.56 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101208634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).