(1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one

C21H35IO3Si — CID 134957381

IUPAC(1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one
SMILESC/C(I)=C/CCC12C(=O)O[C@H]3[C@@H]1C(CO[Si](C)(C)C(C)(C)C)[C@@H]2C3(C)C
InChIInChI=1S/C21H35IO3Si/c1-13(22)10-9-11-21-15-14(12-24-26(7,8)19(2,3)4)16(21)20(5,6)17(15)25-18(21)23/h10,14-17H,9,11-12H2,1-8H3/b13-10-/t14?,15-,16+,17-,21?/m0/s1
InChIKeyYGUBLZPHOMAXLU-RFZBYZBZSA-N
MW490.50 g/mol
LogP5.94
Rot. Bonds6

About (1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one

(1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one (PubChem CID 134957381) has the molecular formula C21H35IO3Si and a molecular weight of 490.50 g/mol. Its IUPAC name is (1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one.

Molecular Properties

Compound Name(1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one
PubChem CID134957381
Molecular FormulaC21H35IO3Si
Molecular Weight490.50 g/mol
Exact Mass490.14
IUPAC Name(1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one
SMILESC/C(I)=C/CCC12C(=O)O[C@H]3[C@@H]1C(CO[Si](C)(C)C(C)(C)C)[C@@H]2C3(C)C
InChIInChI=1S/C21H35IO3Si/c1-13(22)10-9-11-21-15-14(12-24-26(7,8)19(2,3)4)16(21)20(5,6)17(15)25-18(21)23/h10,14-17H,9,11-12H2,1-8H3/b13-10-/t14?,15-,16+,17-,21?/m0/s1
InChIKeyYGUBLZPHOMAXLU-RFZBYZBZSA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one with MolForge

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Launch Full Analysis

Related Compounds

(4S,7S,8S,9R,10Z,13R)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
CID 135068735
CID 178270082
CID 178270082
(1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
CID 11382952
(3aS,6aR,7S,9aR)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
CID 11416827
(3aS,6aS,7S,9aR)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
CID 11739603
(3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
CID 11772501
7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
CID 72953219
(1S,4R,7R,8R,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
CID 101223964
(1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
CID 101223965
(1S,4R,7R,8R,9R,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
CID 101223966
(1S,4R,7R,8S,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
CID 101223967
(3aS,6aR,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
CID 101257721

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one?
The IUPAC name of (1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one (CID 134957381) is (1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one.
What is the SMILES notation for (1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one?
The canonical SMILES for (1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one is C/C(I)=C/CCC12C(=O)O[C@H]3[C@@H]1C(CO[Si](C)(C)C(C)(C)C)[C@@H]2C3(C)C.
What is the InChIKey of (1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one?
The InChIKey is YGUBLZPHOMAXLU-RFZBYZBZSA-N. The full InChI is InChI=1S/C21H35IO3Si/c1-13(22)10-9-11-21-15-14(12-24-26(7,8)19(2,3)4)16(21)20(5,6)17(15)25-18(21)23/h10,14-17H,9,11-12H2,1-8H3/b13-10-/t14?,15-,16+,17-,21?/m0/s1.
What are the key properties of (1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one?
(1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one has a molecular weight of 490.50 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one is sourced from PubChem (CID 134957381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).