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

C22H37IO6S — CID 146531614

IUPAC[(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate
SMILESC=C(I)[C@H](C)C[C@@H](CC[C@@H]1O[C@@H](CCC2OCC(C)(C)CO2)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C22H37IO6S/c1-15(17(3)23)11-19(29-30(6,24)25)7-9-20-16(2)12-18(28-20)8-10-21-26-13-22(4,5)14-27-21/h15,18-21H,2-3,7-14H2,1,4-6H3/t15-,18+,19-,20+/m1/s1
InChIKeyOCDRZYSEYRWCIO-NMLACTOBSA-N
MW556.50 g/mol
LogP4.98
Rot. Bonds11

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

[(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate (PubChem CID 146531614) has the molecular formula C22H37IO6S and a molecular weight of 556.50 g/mol. Its IUPAC name is [(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate
PubChem CID146531614
Molecular FormulaC22H37IO6S
Molecular Weight556.50 g/mol
Exact Mass556.14
IUPAC Name[(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate
SMILESC=C(I)[C@H](C)C[C@@H](CC[C@@H]1O[C@@H](CCC2OCC(C)(C)CO2)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C22H37IO6S/c1-15(17(3)23)11-19(29-30(6,24)25)7-9-20-16(2)12-18(28-20)8-10-21-26-13-22(4,5)14-27-21/h15,18-21H,2-3,7-14H2,1,4-6H3/t15-,18+,19-,20+/m1/s1
InChIKeyOCDRZYSEYRWCIO-NMLACTOBSA-N
XLogP4.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.50
LogP ≤ 54.98
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,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
The IUPAC name of [(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate (CID 146531614) is [(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
The canonical SMILES for [(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate is C=C(I)[C@H](C)C[C@@H](CC[C@@H]1O[C@@H](CCC2OCC(C)(C)CO2)CC1=C)OS(C)(=O)=O.
What is the InChIKey of [(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
The InChIKey is OCDRZYSEYRWCIO-NMLACTOBSA-N. The full InChI is InChI=1S/C22H37IO6S/c1-15(17(3)23)11-19(29-30(6,24)25)7-9-20-16(2)12-18(28-20)8-10-21-26-13-22(4,5)14-27-21/h15,18-21H,2-3,7-14H2,1,4-6H3/t15-,18+,19-,20+/m1/s1.
What are the key properties of [(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
[(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate has a molecular weight of 556.50 g/mol, XLogP of 4.98, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate is sourced from PubChem (CID 146531614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).