(1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione

C13H17IO4 — CID 58681987

IUPAC(1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
SMILESC[C@@H]1[C@H]2CC(=O)O[C@@]2(CI)[C@]2(C)COC(=O)[C@]12C
InChIInChI=1S/C13H17IO4/c1-7-8-4-9(15)18-13(8,5-14)11(2)6-17-10(16)12(7,11)3/h7-8H,4-6H2,1-3H3/t7-,8-,11-,12+,13-/m1/s1
InChIKeyWOBDKNZUZMSHJT-JVRMSLSOSA-N
MW364.18 g/mol
LogP1.94
Rot. Bonds1

About (1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione

(1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione (PubChem CID 58681987) has the molecular formula C13H17IO4 and a molecular weight of 364.18 g/mol. Its IUPAC name is (1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione.

Molecular Properties

Compound Name(1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
PubChem CID58681987
Molecular FormulaC13H17IO4
Molecular Weight364.18 g/mol
Exact Mass364.02
IUPAC Name(1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
SMILESC[C@@H]1[C@H]2CC(=O)O[C@@]2(CI)[C@]2(C)COC(=O)[C@]12C
InChIInChI=1S/C13H17IO4/c1-7-8-4-9(15)18-13(8,5-14)11(2)6-17-10(16)12(7,11)3/h7-8H,4-6H2,1-3H3/t7-,8-,11-,12+,13-/m1/s1
InChIKeyWOBDKNZUZMSHJT-JVRMSLSOSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione with MolForge

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Related Compounds

dimethyl (3aS,6R,6aS)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate
CID 11035972
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
methyl 2-[(3aR,4R,6aS)-6a-[(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl]-4-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-yl]acetate
CID 168334971
(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,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
(1R,8S,10S)-10,11,11-trimethyl-5,7-dioxatricyclo[6.3.0.02,6]undecan-4-one
CID 58592214
(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,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
5,5,11,11-Tetramethyl-3,9-dioxatricyclo[6.3.0.02,6]undecane-4,10-dione
CID 170152284
(1R,2S,6S,7S,8R)-7-iodo-3,6-dimethoxy-4,9-dioxatricyclo[6.3.0.02,6]undecan-10-one
CID 21637846
Dimethyl 6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate
CID 71770611

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
The IUPAC name of (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) is (1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione.
What is the SMILES notation for (1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
The canonical SMILES for (1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione is C[C@@H]1[C@H]2CC(=O)O[C@@]2(CI)[C@]2(C)COC(=O)[C@]12C.
What is the InChIKey of (1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
The InChIKey is WOBDKNZUZMSHJT-JVRMSLSOSA-N. The full InChI is InChI=1S/C13H17IO4/c1-7-8-4-9(15)18-13(8,5-14)11(2)6-17-10(16)12(7,11)3/h7-8H,4-6H2,1-3H3/t7-,8-,11-,12+,13-/m1/s1.
What are the key properties of (1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
(1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione has a molecular weight of 364.18 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,8R)-2-(iodomethyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione is sourced from PubChem (CID 58681987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).