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

C18H31IO6S — CID 146530708

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

[(3R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate (PubChem CID 146530708) has the molecular formula C18H31IO6S and a molecular weight of 502.41 g/mol. Its IUPAC name is [(3R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(3R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate
• PubChem CID: 146530708
• Molecular Formula: C18H31IO6S
• Molecular Weight: 502.41 g/mol
• Exact Mass: 502.09
• IUPAC Name: [(3R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate
• SMILES: C=C(I)CC[C@@H](CC[C@@H]1O[C@@H](CCC(OC)OC)CC1=C)OS(C)(=O)=O
• InChI: InChI=1S/C18H31IO6S/c1-13-12-16(9-11-18(22-3)23-4)24-17(13)10-8-15(7-6-14(2)19)25-26(5,20)21/h15-18H,1-2,6-12H2,3-5H3/t15-,16-,17-/m0/s1
• InChIKey: CWMPBLGKDCLMBG-ULQDDVLXSA-N
• XLogP: 3.95
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate?

The IUPAC name of [(3R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate (CID 146530708) is [(3R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate.

What is the SMILES notation for [(3R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate?

The canonical SMILES for [(3R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate is C=C(I)CC[C@@H](CC[C@@H]1O[C@@H](CCC(OC)OC)CC1=C)OS(C)(=O)=O.

What is the InChIKey of [(3R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate?

The InChIKey is CWMPBLGKDCLMBG-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H31IO6S/c1-13-12-16(9-11-18(22-3)23-4)24-17(13)10-8-15(7-6-14(2)19)25-26(5,20)21/h15-18H,1-2,6-12H2,3-5H3/t15-,16-,17-/m0/s1.

What are the key properties of [(3R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate?

[(3R)-1-[(2S,5S)-5-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate has a molecular weight of 502.41 g/mol, XLogP of 3.95, 13 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-(3,3-dimethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate is sourced from PubChem (CID 146530708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).