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

C19H31IO6S — CID 146529707

IUPAC[(3R)-1-[(2S,5S)-5-[2-(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](CCC2OCCCO2)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C19H31IO6S/c1-14-13-17(8-10-19-23-11-4-12-24-19)25-18(14)9-7-16(6-5-15(2)20)26-27(3,21)22/h16-19H,1-2,4-13H2,3H3/t16-,17-,18-/m0/s1
InChIKeyBSEWEMVXSSFFOO-BZSNNMDCSA-N
MW514.42 g/mol
LogP4.10
Rot. Bonds11

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

[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate (PubChem CID 146529707) has the molecular formula C19H31IO6S and a molecular weight of 514.42 g/mol. Its IUPAC name is [(3R)-1-[(2S,5S)-5-[2-(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-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate
PubChem CID146529707
Molecular FormulaC19H31IO6S
Molecular Weight514.42 g/mol
Exact Mass514.09
IUPAC Name[(3R)-1-[(2S,5S)-5-[2-(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](CCC2OCCCO2)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C19H31IO6S/c1-14-13-17(8-10-19-23-11-4-12-24-19)25-18(14)9-7-16(6-5-15(2)20)26-27(3,21)22/h16-19H,1-2,4-13H2,3H3/t16-,17-,18-/m0/s1
InChIKeyBSEWEMVXSSFFOO-BZSNNMDCSA-N
XLogP4.10
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 ≤ 54.10
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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Related Compounds

[(3R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate
CID 146530708
2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
CID 146530704
(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol
CID 146529722
2-[2-[(5S)-5-(6-methylhept-6-enyl)-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
CID 146530707
[(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate
CID 159096546
(3S)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol
CID 138659245
(2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol
CID 161462593
[(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 118180401
[(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 58077683
3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate
CID 90211081
(3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol
CID 58077700
(3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 11490586

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S,5S)-5-[2-(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-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate (CID 146529707) is [(3R)-1-[(2S,5S)-5-[2-(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-(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-(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](CCC2OCCCO2)CC1=C)OS(C)(=O)=O.
What is the InChIKey of [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate?
The InChIKey is BSEWEMVXSSFFOO-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H31IO6S/c1-14-13-17(8-10-19-23-11-4-12-24-19)25-18(14)9-7-16(6-5-15(2)20)26-27(3,21)22/h16-19H,1-2,4-13H2,3H3/t16-,17-,18-/m0/s1.
What are the key properties of [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate?
[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate has a molecular weight of 514.42 g/mol, XLogP of 4.10, 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-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate is sourced from PubChem (CID 146529707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).