[(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate

C22H35IO4 — CID 53248474

IUPAC[(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C\CCCOC(=O)C(C)(C)C)[C@H](C)[C@@H]1OC(C)(C)O[C@@H](C#CI)[C@@H]1C
InChIInChI=1S/C22H35IO4/c1-15(11-9-10-14-25-20(24)21(4,5)6)16(2)19-17(3)18(12-13-23)26-22(7,8)27-19/h11,16-19H,9-10,14H2,1-8H3/b15-11+/t16-,17-,18-,19-/m0/s1
InChIKeyPLPSUYMWSXWINF-AYZYTREOSA-N
MW490.42 g/mol
LogP5.49
Rot. Bonds6

About [(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate

[(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate (PubChem CID 53248474) has the molecular formula C22H35IO4 and a molecular weight of 490.42 g/mol. Its IUPAC name is [(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate
PubChem CID53248474
Molecular FormulaC22H35IO4
Molecular Weight490.42 g/mol
Exact Mass490.16
IUPAC Name[(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C\CCCOC(=O)C(C)(C)C)[C@H](C)[C@@H]1OC(C)(C)O[C@@H](C#CI)[C@@H]1C
InChIInChI=1S/C22H35IO4/c1-15(11-9-10-14-25-20(24)21(4,5)6)16(2)19-17(3)18(12-13-23)26-22(7,8)27-19/h11,16-19H,9-10,14H2,1-8H3/b15-11+/t16-,17-,18-,19-/m0/s1
InChIKeyPLPSUYMWSXWINF-AYZYTREOSA-N
XLogP5.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.42
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate (CID 53248474) is [(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate is C/C(=C\CCCOC(=O)C(C)(C)C)[C@H](C)[C@@H]1OC(C)(C)O[C@@H](C#CI)[C@@H]1C.
What is the InChIKey of [(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate?
The InChIKey is PLPSUYMWSXWINF-AYZYTREOSA-N. The full InChI is InChI=1S/C22H35IO4/c1-15(11-9-10-14-25-20(24)21(4,5)6)16(2)19-17(3)18(12-13-23)26-22(7,8)27-19/h11,16-19H,9-10,14H2,1-8H3/b15-11+/t16-,17-,18-,19-/m0/s1.
What are the key properties of [(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate?
[(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate has a molecular weight of 490.42 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6S)-6-[(4S,5R,6R)-6-(2-iodoethynyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 53248474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).