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

C21H37IO6S — CID 146529711

IUPAC[(3R,5S)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate
SMILESC=C1C[C@H](CCC(OCC)OCC)O[C@H]1CC[C@H](C[C@H](C)C(=C)I)OS(C)(=O)=O
InChIInChI=1S/C21H37IO6S/c1-7-25-21(26-8-2)12-10-18-14-16(4)20(27-18)11-9-19(28-29(6,23)24)13-15(3)17(5)22/h15,18-21H,4-5,7-14H2,1-3,6H3/t15-,18-,19+,20-/m0/s1
InChIKeyUZWSCCDFLAMRCN-QLIIJSOBSA-N
MW544.49 g/mol
LogP4.98
Rot. Bonds15

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

[(3R,5S)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate (PubChem CID 146529711) has the molecular formula C21H37IO6S and a molecular weight of 544.49 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,5S)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate
PubChem CID146529711
Molecular FormulaC21H37IO6S
Molecular Weight544.49 g/mol
Exact Mass544.14
IUPAC Name[(3R,5S)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate
SMILESC=C1C[C@H](CCC(OCC)OCC)O[C@H]1CC[C@H](C[C@H](C)C(=C)I)OS(C)(=O)=O
InChIInChI=1S/C21H37IO6S/c1-7-25-21(26-8-2)12-10-18-14-16(4)20(27-18)11-9-19(28-29(6,23)24)13-15(3)17(5)22/h15,18-21H,4-5,7-14H2,1-3,6H3/t15-,18-,19+,20-/m0/s1
InChIKeyUZWSCCDFLAMRCN-QLIIJSOBSA-N
XLogP4.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
The IUPAC name of [(3R,5S)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate (CID 146529711) is [(3R,5S)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-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-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
The canonical SMILES for [(3R,5S)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate is C=C1C[C@H](CCC(OCC)OCC)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-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
The InChIKey is UZWSCCDFLAMRCN-QLIIJSOBSA-N. The full InChI is InChI=1S/C21H37IO6S/c1-7-25-21(26-8-2)12-10-18-14-16(4)20(27-18)11-9-19(28-29(6,23)24)13-15(3)17(5)22/h15,18-21H,4-5,7-14H2,1-3,6H3/t15-,18-,19+,20-/m0/s1.
What are the key properties of [(3R,5S)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
[(3R,5S)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate has a molecular weight of 544.49 g/mol, XLogP of 4.98, 15 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-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate is sourced from PubChem (CID 146529711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).