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

C20H33IO3 — CID 146530029

IUPAC2-[2-[(2S,5S)-5-[(3S)-6-iodo-3,5-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
SMILESC=C(I)C(C)C[C@@H](C)CC[C@@H]1O[C@@H](CCC2OCCCO2)CC1=C
InChIInChI=1S/C20H33IO3/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/h14-15,18-20H,3-13H2,1-2H3/t14-,15?,18-,19-/m0/s1
InChIKeyISCLWJZRUNROAC-ZIODWWTISA-N
MW448.39 g/mol
LogP5.63
Rot. Bonds9

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

2-[2-[(2S,5S)-5-[(3S)-6-iodo-3,5-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane (PubChem CID 146530029) has the molecular formula C20H33IO3 and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3,5-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[(2S,5S)-5-[(3S)-6-iodo-3,5-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
PubChem CID146530029
Molecular FormulaC20H33IO3
Molecular Weight448.39 g/mol
Exact Mass448.15
IUPAC Name2-[2-[(2S,5S)-5-[(3S)-6-iodo-3,5-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
SMILESC=C(I)C(C)C[C@@H](C)CC[C@@H]1O[C@@H](CCC2OCCCO2)CC1=C
InChIInChI=1S/C20H33IO3/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/h14-15,18-20H,3-13H2,1-2H3/t14-,15?,18-,19-/m0/s1
InChIKeyISCLWJZRUNROAC-ZIODWWTISA-N
XLogP5.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-6-iodo-3,5-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
The IUPAC name of 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3,5-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane (CID 146530029) is 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3,5-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3,5-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3,5-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane is C=C(I)C(C)C[C@@H](C)CC[C@@H]1O[C@@H](CCC2OCCCO2)CC1=C.
What is the InChIKey of 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3,5-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
The InChIKey is ISCLWJZRUNROAC-ZIODWWTISA-N. The full InChI is InChI=1S/C20H33IO3/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/h14-15,18-20H,3-13H2,1-2H3/t14-,15?,18-,19-/m0/s1.
What are the key properties of 2-[2-[(2S,5S)-5-[(3S)-6-iodo-3,5-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
2-[2-[(2S,5S)-5-[(3S)-6-iodo-3,5-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane has a molecular weight of 448.39 g/mol, XLogP of 5.63, 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)-6-iodo-3,5-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 146530029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).