[(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate

C13H19IO5 — CID 56624041

IUPAC[(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
SMILESCO[C@@H]1O[C@H]2O[C@@]3(CI)[C@@H]1[C@H](C[C@@H]3OC(C)=O)[C@@H]2C
InChIInChI=1S/C13H19IO5/c1-6-8-4-9(17-7(2)15)13(5-14)10(8)12(16-3)18-11(6)19-13/h6,8-12H,4-5H2,1-3H3/t6-,8+,9-,10+,11-,12+,13+/m0/s1
InChIKeyUEXULZOOECSKIJ-ZRFQSBKOSA-N
MW382.19 g/mol
LogP1.72
Rot. Bonds3

About [(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate

[(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate (PubChem CID 56624041) has the molecular formula C13H19IO5 and a molecular weight of 382.19 g/mol. Its IUPAC name is [(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
PubChem CID56624041
Molecular FormulaC13H19IO5
Molecular Weight382.19 g/mol
Exact Mass382.03
IUPAC Name[(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
SMILESCO[C@@H]1O[C@H]2O[C@@]3(CI)[C@@H]1[C@H](C[C@@H]3OC(C)=O)[C@@H]2C
InChIInChI=1S/C13H19IO5/c1-6-8-4-9(17-7(2)15)13(5-14)10(8)12(16-3)18-11(6)19-13/h6,8-12H,4-5H2,1-3H3/t6-,8+,9-,10+,11-,12+,13+/m0/s1
InChIKeyUEXULZOOECSKIJ-ZRFQSBKOSA-N
XLogP1.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate?
The IUPAC name of [(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate (CID 56624041) is [(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate.
What is the SMILES notation for [(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate?
The canonical SMILES for [(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate is CO[C@@H]1O[C@H]2O[C@@]3(CI)[C@@H]1[C@H](C[C@@H]3OC(C)=O)[C@@H]2C.
What is the InChIKey of [(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate?
The InChIKey is UEXULZOOECSKIJ-ZRFQSBKOSA-N. The full InChI is InChI=1S/C13H19IO5/c1-6-8-4-9(17-7(2)15)13(5-14)10(8)12(16-3)18-11(6)19-13/h6,8-12H,4-5H2,1-3H3/t6-,8+,9-,10+,11-,12+,13+/m0/s1.
What are the key properties of [(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate?
[(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate has a molecular weight of 382.19 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S,6R,7S,8R,10R)-3-(iodomethyl)-8-methoxy-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate is sourced from PubChem (CID 56624041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).