methyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate

C15H23IO5 — CID 134865540

IUPACmethyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate
SMILESCCO[C@H]1C=C[C@@H](CCI)[C@@H](C2OCCO2)[C@H]1C(=O)OC
InChIInChI=1S/C15H23IO5/c1-3-19-11-5-4-10(6-7-16)12(13(11)14(17)18-2)15-20-8-9-21-15/h4-5,10-13,15H,3,6-9H2,1-2H3/t10-,11-,12+,13-/m0/s1
InChIKeyFHCUNHXCBLYOCU-RVMXOQNASA-N
MW410.25 g/mol
LogP2.18
Rot. Bonds6

About methyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate

methyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 134865540) has the molecular formula C15H23IO5 and a molecular weight of 410.25 g/mol. Its IUPAC name is methyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate
PubChem CID134865540
Molecular FormulaC15H23IO5
Molecular Weight410.25 g/mol
Exact Mass410.06
IUPAC Namemethyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate
SMILESCCO[C@H]1C=C[C@@H](CCI)[C@@H](C2OCCO2)[C@H]1C(=O)OC
InChIInChI=1S/C15H23IO5/c1-3-19-11-5-4-10(6-7-16)12(13(11)14(17)18-2)15-20-8-9-21-15/h4-5,10-13,15H,3,6-9H2,1-2H3/t10-,11-,12+,13-/m0/s1
InChIKeyFHCUNHXCBLYOCU-RVMXOQNASA-N
XLogP2.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate (CID 134865540) is methyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate is CCO[C@H]1C=C[C@@H](CCI)[C@@H](C2OCCO2)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is FHCUNHXCBLYOCU-RVMXOQNASA-N. The full InChI is InChI=1S/C15H23IO5/c1-3-19-11-5-4-10(6-7-16)12(13(11)14(17)18-2)15-20-8-9-21-15/h4-5,10-13,15H,3,6-9H2,1-2H3/t10-,11-,12+,13-/m0/s1.
What are the key properties of methyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate?
methyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 410.25 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134865540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).