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

C19H29IO6S — CID 146529714

IUPAC[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-yl] methanesulfonate
SMILESC=C(I)C(=C)C[C@@H](CC[C@@H]1O[C@@H](CCC2OCCO2)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C19H29IO6S/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/h16-19H,1-3,5-12H2,4H3/t16-,17+,18-/m0/s1
InChIKeyXYJJDFKZJNFIKC-KSZLIROESA-N
MW512.41 g/mol
LogP3.87
Rot. Bonds11

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

[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-yl] methanesulfonate (PubChem CID 146529714) has the molecular formula C19H29IO6S and a molecular weight of 512.41 g/mol. Its IUPAC name is [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-yl] methanesulfonate
PubChem CID146529714
Molecular FormulaC19H29IO6S
Molecular Weight512.41 g/mol
Exact Mass512.07
IUPAC Name[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-yl] methanesulfonate
SMILESC=C(I)C(=C)C[C@@H](CC[C@@H]1O[C@@H](CCC2OCCO2)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C19H29IO6S/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/h16-19H,1-3,5-12H2,4H3/t16-,17+,18-/m0/s1
InChIKeyXYJJDFKZJNFIKC-KSZLIROESA-N
XLogP3.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 53.87
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': 'polyene', '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-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-yl] methanesulfonate?
The IUPAC name of [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-yl] methanesulfonate (CID 146529714) is [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-yl] methanesulfonate.
What is the SMILES notation for [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-yl] methanesulfonate?
The canonical SMILES for [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-yl] methanesulfonate is C=C(I)C(=C)C[C@@H](CC[C@@H]1O[C@@H](CCC2OCCO2)CC1=C)OS(C)(=O)=O.
What is the InChIKey of [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-yl] methanesulfonate?
The InChIKey is XYJJDFKZJNFIKC-KSZLIROESA-N. The full InChI is InChI=1S/C19H29IO6S/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/h16-19H,1-3,5-12H2,4H3/t16-,17+,18-/m0/s1.
What are the key properties of [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-yl] methanesulfonate?
[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-yl] methanesulfonate has a molecular weight of 512.41 g/mol, XLogP of 3.87, 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-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylidenehept-6-en-3-yl] methanesulfonate is sourced from PubChem (CID 146529714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).