1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone

C17H27IO3 — CID 134864205

IUPAC1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone
SMILESC=C[C@H]1CCC([C@H](CI)OC2CCCCO2)[C@]1(C)C(C)=O
InChIInChI=1S/C17H27IO3/c1-4-13-8-9-14(17(13,3)12(2)19)15(11-18)21-16-7-5-6-10-20-16/h4,13-16H,1,5-11H2,2-3H3/t13-,14?,15-,16?,17+/m0/s1
InChIKeyMMSPHUDWDRNGKT-NSPSMMDPSA-N
MW406.30 g/mol
LogP4.14
Rot. Bonds6

About 1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone

1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone (PubChem CID 134864205) has the molecular formula C17H27IO3 and a molecular weight of 406.30 g/mol. Its IUPAC name is 1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone
PubChem CID134864205
Molecular FormulaC17H27IO3
Molecular Weight406.30 g/mol
Exact Mass406.10
IUPAC Name1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone
SMILESC=C[C@H]1CCC([C@H](CI)OC2CCCCO2)[C@]1(C)C(C)=O
InChIInChI=1S/C17H27IO3/c1-4-13-8-9-14(17(13,3)12(2)19)15(11-18)21-16-7-5-6-10-20-16/h4,13-16H,1,5-11H2,2-3H3/t13-,14?,15-,16?,17+/m0/s1
InChIKeyMMSPHUDWDRNGKT-NSPSMMDPSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 54.14
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one
CID 134922444
(3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
CID 135025280
1-[(1R,2R,5R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone
CID 11517032

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone?
The IUPAC name of 1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone (CID 134864205) is 1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone?
The canonical SMILES for 1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone is C=C[C@H]1CCC([C@H](CI)OC2CCCCO2)[C@]1(C)C(C)=O.
What is the InChIKey of 1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone?
The InChIKey is MMSPHUDWDRNGKT-NSPSMMDPSA-N. The full InChI is InChI=1S/C17H27IO3/c1-4-13-8-9-14(17(13,3)12(2)19)15(11-18)21-16-7-5-6-10-20-16/h4,13-16H,1,5-11H2,2-3H3/t13-,14?,15-,16?,17+/m0/s1.
What are the key properties of 1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone?
1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone has a molecular weight of 406.30 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone is sourced from PubChem (CID 134864205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).