[(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate

C21H35IO6S — CID 146529720

IUPAC[(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate
SMILESC=C(I)CC[C@@H](CC[C@@H]1O[C@@H](CCC2OCC(C)(C)CO2)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C21H35IO6S/c1-15-12-18(9-11-20-25-13-21(3,4)14-26-20)27-19(15)10-8-17(7-6-16(2)22)28-29(5,23)24/h17-20H,1-2,6-14H2,3-5H3/t17-,18-,19-/m0/s1
InChIKeyCJPHAXSYCPJZLP-FHWLQOOXSA-N
MW542.48 g/mol
LogP4.73
Rot. Bonds11

About [(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate

[(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate (PubChem CID 146529720) has the molecular formula C21H35IO6S and a molecular weight of 542.48 g/mol. Its IUPAC name is [(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate
PubChem CID146529720
Molecular FormulaC21H35IO6S
Molecular Weight542.48 g/mol
Exact Mass542.12
IUPAC Name[(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate
SMILESC=C(I)CC[C@@H](CC[C@@H]1O[C@@H](CCC2OCC(C)(C)CO2)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C21H35IO6S/c1-15-12-18(9-11-20-25-13-21(3,4)14-26-20)27-19(15)10-8-17(7-6-16(2)22)28-29(5,23)24/h17-20H,1-2,6-14H2,3-5H3/t17-,18-,19-/m0/s1
InChIKeyCJPHAXSYCPJZLP-FHWLQOOXSA-N
XLogP4.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 54.73
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)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate?
The IUPAC name of [(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate (CID 146529720) is [(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate.
What is the SMILES notation for [(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate?
The canonical SMILES for [(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate is C=C(I)CC[C@@H](CC[C@@H]1O[C@@H](CCC2OCC(C)(C)CO2)CC1=C)OS(C)(=O)=O.
What is the InChIKey of [(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate?
The InChIKey is CJPHAXSYCPJZLP-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H35IO6S/c1-15-12-18(9-11-20-25-13-21(3,4)14-26-20)27-19(15)10-8-17(7-6-16(2)22)28-29(5,23)24/h17-20H,1-2,6-14H2,3-5H3/t17-,18-,19-/m0/s1.
What are the key properties of [(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate?
[(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate has a molecular weight of 542.48 g/mol, XLogP of 4.73, 11 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-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate is sourced from PubChem (CID 146529720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).