[3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate

C12H13IO5 — CID 54010106

IUPAC[3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
SMILESC=C1C2OC(=O)C3C1CC(OC(C)=O)C3(CI)O2
InChIInChI=1S/C12H13IO5/c1-5-7-3-8(16-6(2)14)12(4-13)9(7)10(15)17-11(5)18-12/h7-9,11H,1,3-4H2,2H3
InChIKeyKRSKNNXKPFAWIA-UHFFFAOYSA-N
MW364.14 g/mol
LogP1.20
Rot. Bonds2

About [3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate

[3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate (PubChem CID 54010106) has the molecular formula C12H13IO5 and a molecular weight of 364.14 g/mol. Its IUPAC name is [3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate.

Molecular Properties

Compound Name[3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
PubChem CID54010106
Molecular FormulaC12H13IO5
Molecular Weight364.14 g/mol
Exact Mass363.98
IUPAC Name[3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
SMILESC=C1C2OC(=O)C3C1CC(OC(C)=O)C3(CI)O2
InChIInChI=1S/C12H13IO5/c1-5-7-3-8(16-6(2)14)12(4-13)9(7)10(15)17-11(5)18-12/h7-9,11H,1,3-4H2,2H3
InChIKeyKRSKNNXKPFAWIA-UHFFFAOYSA-N
XLogP1.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 51.20
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one
CID 46886736
[10-bromo-3-(iodomethyl)-10-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
CID 54281413
[(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
[(3aS,5S,5aR,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate
CID 162971281
[(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate
CID 102180779
[(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4-diacetyloxy-2,8,11-trihydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl] acetate
CID 14866182
[(3aS,5R,6S,6aS,9S,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-5-yl] acetate
CID 162897166
(6,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) acetate
CID 14779612
[(2R)-1,7,7-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl] acetate
CID 90662154
[(3aS,4R,6aR,8R,9S,9aS,9bR)-8-acetyloxy-9-hydroxy-9-(hydroxymethyl)-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2R)-3-chloro-2-hydroxy-2-methylpropanoate
CID 163080272
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176

Frequently Asked Questions

What is the IUPAC name of [3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate?
The IUPAC name of [3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate (CID 54010106) is [3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate.
What is the SMILES notation for [3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate?
The canonical SMILES for [3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate is C=C1C2OC(=O)C3C1CC(OC(C)=O)C3(CI)O2.
What is the InChIKey of [3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate?
The InChIKey is KRSKNNXKPFAWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO5/c1-5-7-3-8(16-6(2)14)12(4-13)9(7)10(15)17-11(5)18-12/h7-9,11H,1,3-4H2,2H3.
What are the key properties of [3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate?
[3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate has a molecular weight of 364.14 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(iodomethyl)-10-methylidene-8-oxo-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate is sourced from PubChem (CID 54010106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).