[(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate

C20H37IO6S — CID 146530709

IUPAC[(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate
SMILESC=C1C[C@H](CCC(OCC)OCC)O[C@H]1CC[C@H](CCC(C)I)OS(C)(=O)=O
InChIInChI=1S/C20H37IO6S/c1-6-24-20(25-7-2)13-11-18-14-15(3)19(26-18)12-10-17(9-8-16(4)21)27-28(5,22)23/h16-20H,3,6-14H2,1-2,4-5H3/t16?,17-,18-,19-/m0/s1
InChIKeyZXIAUZUWLSXULZ-JGINJTNGSA-N
MW532.48 g/mol
LogP4.61
Rot. Bonds15

About [(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate

[(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate (PubChem CID 146530709) has the molecular formula C20H37IO6S and a molecular weight of 532.48 g/mol. Its IUPAC name is [(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate
PubChem CID146530709
Molecular FormulaC20H37IO6S
Molecular Weight532.48 g/mol
Exact Mass532.14
IUPAC Name[(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate
SMILESC=C1C[C@H](CCC(OCC)OCC)O[C@H]1CC[C@H](CCC(C)I)OS(C)(=O)=O
InChIInChI=1S/C20H37IO6S/c1-6-24-20(25-7-2)13-11-18-14-15(3)19(26-18)12-10-17(9-8-16(4)21)27-28(5,22)23/h16-20H,3,6-14H2,1-2,4-5H3/t16?,17-,18-,19-/m0/s1
InChIKeyZXIAUZUWLSXULZ-JGINJTNGSA-N
XLogP4.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate?
The IUPAC name of [(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate (CID 146530709) is [(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate.
What is the SMILES notation for [(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate?
The canonical SMILES for [(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate is C=C1C[C@H](CCC(OCC)OCC)O[C@H]1CC[C@H](CCC(C)I)OS(C)(=O)=O.
What is the InChIKey of [(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate?
The InChIKey is ZXIAUZUWLSXULZ-JGINJTNGSA-N. The full InChI is InChI=1S/C20H37IO6S/c1-6-24-20(25-7-2)13-11-18-14-15(3)19(26-18)12-10-17(9-8-16(4)21)27-28(5,22)23/h16-20H,3,6-14H2,1-2,4-5H3/t16?,17-,18-,19-/m0/s1.
What are the key properties of [(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate?
[(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate has a molecular weight of 532.48 g/mol, XLogP of 4.61, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodoheptan-3-yl] methanesulfonate is sourced from PubChem (CID 146530709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).