(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione

C18H29IO5Si — CID 11431574

IUPAC(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2CC(=O)O[C@]2(CI)[C@]2(C)COC(=O)[C@]12C
InChIInChI=1S/C18H29IO5Si/c1-15(2,3)25(6,7)24-13-11-8-12(20)23-18(11,9-19)16(4)10-22-14(21)17(13,16)5/h11,13H,8-10H2,1-7H3/t11-,13+,16+,17-,18-/m0/s1
InChIKeyHOOJTLZEINRMHL-YXCVBLAPSA-N
MW480.42 g/mol
LogP3.70
Rot. Bonds3

About (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione

(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione (PubChem CID 11431574) has the molecular formula C18H29IO5Si and a molecular weight of 480.42 g/mol. Its IUPAC name is (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
PubChem CID11431574
Molecular FormulaC18H29IO5Si
Molecular Weight480.42 g/mol
Exact Mass480.08
IUPAC Name(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2CC(=O)O[C@]2(CI)[C@]2(C)COC(=O)[C@]12C
InChIInChI=1S/C18H29IO5Si/c1-15(2,3)25(6,7)24-13-11-8-12(20)23-18(11,9-19)16(4)10-22-14(21)17(13,16)5/h11,13H,8-10H2,1-7H3/t11-,13+,16+,17-,18-/m0/s1
InChIKeyHOOJTLZEINRMHL-YXCVBLAPSA-N
XLogP3.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 102278569
(1S,2S,6S,7S,8R,14R)-7-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione
CID 102489801
ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
CID 138984491
(1S,2R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 11409009
(1S,2R,6R,7R,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 11440821
(1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 58681987
(1R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 89187016
(1S,2R,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 89187021
(1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 91867434
(1S,2S,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 91867437
(3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(iodomethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 25179745

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
The IUPAC name of (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione (CID 11431574) is (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione.
What is the SMILES notation for (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
The canonical SMILES for (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2CC(=O)O[C@]2(CI)[C@]2(C)COC(=O)[C@]12C.
What is the InChIKey of (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
The InChIKey is HOOJTLZEINRMHL-YXCVBLAPSA-N. The full InChI is InChI=1S/C18H29IO5Si/c1-15(2,3)25(6,7)24-13-11-8-12(20)23-18(11,9-19)16(4)10-22-14(21)17(13,16)5/h11,13H,8-10H2,1-7H3/t11-,13+,16+,17-,18-/m0/s1.
What are the key properties of (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione has a molecular weight of 480.42 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione is sourced from PubChem (CID 11431574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).