[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate

C13H19IO3 — CID 146177999

IUPAC[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate
SMILESCOC(=O)OC12CC3C[C@@H](CC(CI)(C3)C1)C2
InChIInChI=1S/C13H19IO3/c1-16-11(15)17-13-5-9-2-10(6-13)4-12(3-9,7-13)8-14/h9-10H,2-8H2,1H3/t9-,10?,12?,13?/m0/s1
InChIKeyATWUHEOATDBLCH-IKLSWPCZSA-N
MW350.20 g/mol
LogP3.54
Rot. Bonds2

About [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate

[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate (PubChem CID 146177999) has the molecular formula C13H19IO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate.

Molecular Properties

Compound Name[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate
PubChem CID146177999
Molecular FormulaC13H19IO3
Molecular Weight350.20 g/mol
Exact Mass350.04
IUPAC Name[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate
SMILESCOC(=O)OC12CC3C[C@@H](CC(CI)(C3)C1)C2
InChIInChI=1S/C13H19IO3/c1-16-11(15)17-13-5-9-2-10(6-13)4-12(3-9,7-13)8-14/h9-10H,2-8H2,1H3/t9-,10?,12?,13?/m0/s1
InChIKeyATWUHEOATDBLCH-IKLSWPCZSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate?
The IUPAC name of [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate (CID 146177999) is [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate.
What is the SMILES notation for [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate?
The canonical SMILES for [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate is COC(=O)OC12CC3C[C@@H](CC(CI)(C3)C1)C2.
What is the InChIKey of [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate?
The InChIKey is ATWUHEOATDBLCH-IKLSWPCZSA-N. The full InChI is InChI=1S/C13H19IO3/c1-16-11(15)17-13-5-9-2-10(6-13)4-12(3-9,7-13)8-14/h9-10H,2-8H2,1H3/t9-,10?,12?,13?/m0/s1.
What are the key properties of [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate?
[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate has a molecular weight of 350.20 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate is sourced from PubChem (CID 146177999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).