2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane

C20H35IO3 — CID 156543132

IUPAC2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
SMILESC=C1C[C@H](CCC2OCCCO2)O[C@H]1CC[C@H](C)C[C@H](C)C(C)I
InChIInChI=1S/C20H35IO3/c1-14(12-15(2)17(4)21)6-8-19-16(3)13-18(24-19)7-9-20-22-10-5-11-23-20/h14-15,17-20H,3,5-13H2,1-2,4H3/t14-,15-,17?,18-,19-/m0/s1
InChIKeyWVKGYILIGCAIIV-AMZOQCFUSA-N
MW450.40 g/mol
LogP5.51
Rot. Bonds9

About 2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane

2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane (PubChem CID 156543132) has the molecular formula C20H35IO3 and a molecular weight of 450.40 g/mol. Its IUPAC name is 2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
PubChem CID156543132
Molecular FormulaC20H35IO3
Molecular Weight450.40 g/mol
Exact Mass450.16
IUPAC Name2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
SMILESC=C1C[C@H](CCC2OCCCO2)O[C@H]1CC[C@H](C)C[C@H](C)C(C)I
InChIInChI=1S/C20H35IO3/c1-14(12-15(2)17(4)21)6-8-19-16(3)13-18(24-19)7-9-20-22-10-5-11-23-20/h14-15,17-20H,3,5-13H2,1-2,4H3/t14-,15-,17?,18-,19-/m0/s1
InChIKeyWVKGYILIGCAIIV-AMZOQCFUSA-N
XLogP5.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.40
LogP ≤ 55.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
The IUPAC name of 2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane (CID 156543132) is 2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane is C=C1C[C@H](CCC2OCCCO2)O[C@H]1CC[C@H](C)C[C@H](C)C(C)I.
What is the InChIKey of 2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
The InChIKey is WVKGYILIGCAIIV-AMZOQCFUSA-N. The full InChI is InChI=1S/C20H35IO3/c1-14(12-15(2)17(4)21)6-8-19-16(3)13-18(24-19)7-9-20-22-10-5-11-23-20/h14-15,17-20H,3,5-13H2,1-2,4H3/t14-,15-,17?,18-,19-/m0/s1.
What are the key properties of 2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane has a molecular weight of 450.40 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,5S)-5-[(3S,5S)-6-iodo-3,5-dimethylheptyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 156543132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).