[(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate

C19H31IO6S — CID 146530019

IUPAC[(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate
SMILESC=C1C[C@H](CCC2OCCO2)O[C@H]1CC[C@H](C[C@H](C)C(=C)I)OS(C)(=O)=O
InChIInChI=1S/C19H31IO6S/c1-13(15(3)20)11-17(26-27(4,21)22)5-7-18-14(2)12-16(25-18)6-8-19-23-9-10-24-19/h13,16-19H,2-3,5-12H2,1,4H3/t13-,16-,17+,18-/m0/s1
InChIKeyUNGZTBDIGSHMIJ-RUGDWHBFSA-N
MW514.42 g/mol
LogP3.95
Rot. Bonds11

About [(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate

[(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate (PubChem CID 146530019) has the molecular formula C19H31IO6S and a molecular weight of 514.42 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate
PubChem CID146530019
Molecular FormulaC19H31IO6S
Molecular Weight514.42 g/mol
Exact Mass514.09
IUPAC Name[(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate
SMILESC=C1C[C@H](CCC2OCCO2)O[C@H]1CC[C@H](C[C@H](C)C(=C)I)OS(C)(=O)=O
InChIInChI=1S/C19H31IO6S/c1-13(15(3)20)11-17(26-27(4,21)22)5-7-18-14(2)12-16(25-18)6-8-19-23-9-10-24-19/h13,16-19H,2-3,5-12H2,1,4H3/t13-,16-,17+,18-/m0/s1
InChIKeyUNGZTBDIGSHMIJ-RUGDWHBFSA-N
XLogP3.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
The IUPAC name of [(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate (CID 146530019) is [(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
The canonical SMILES for [(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate is C=C1C[C@H](CCC2OCCO2)O[C@H]1CC[C@H](C[C@H](C)C(=C)I)OS(C)(=O)=O.
What is the InChIKey of [(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
The InChIKey is UNGZTBDIGSHMIJ-RUGDWHBFSA-N. The full InChI is InChI=1S/C19H31IO6S/c1-13(15(3)20)11-17(26-27(4,21)22)5-7-18-14(2)12-16(25-18)6-8-19-23-9-10-24-19/h13,16-19H,2-3,5-12H2,1,4H3/t13-,16-,17+,18-/m0/s1.
What are the key properties of [(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
[(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate has a molecular weight of 514.42 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate is sourced from PubChem (CID 146530019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).