(2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran

C19H29IO2 — CID 11212201

IUPAC(2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran
SMILESCC(=C/[C@H](C)C/C(C)=C/I)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C19H29IO2/c1-14(2)21-19-8-6-7-18(22-19)10-9-15(3)11-16(4)12-17(5)13-20/h6,8-11,13-14,16,18-19H,7,12H2,1-5H3/b10-9+,15-11-,17-13+/t16-,18+,19+/m0/s1
InChIKeyLADIYOHTXXYOBA-DTNGTVRHSA-N
MW416.34 g/mol
LogP5.95
Rot. Bonds7

About (2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran

(2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran (PubChem CID 11212201) has the molecular formula C19H29IO2 and a molecular weight of 416.34 g/mol. Its IUPAC name is (2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran
PubChem CID11212201
Molecular FormulaC19H29IO2
Molecular Weight416.34 g/mol
Exact Mass416.12
IUPAC Name(2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran
SMILESCC(=C/[C@H](C)C/C(C)=C/I)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C19H29IO2/c1-14(2)21-19-8-6-7-18(22-19)10-9-15(3)11-16(4)12-17(5)13-20/h6,8-11,13-14,16,18-19H,7,12H2,1-5H3/b10-9+,15-11-,17-13+/t16-,18+,19+/m0/s1
InChIKeyLADIYOHTXXYOBA-DTNGTVRHSA-N
XLogP5.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.34
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The IUPAC name of (2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran (CID 11212201) is (2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The canonical SMILES for (2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran is CC(=C/[C@H](C)C/C(C)=C/I)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1.
What is the InChIKey of (2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The InChIKey is LADIYOHTXXYOBA-DTNGTVRHSA-N. The full InChI is InChI=1S/C19H29IO2/c1-14(2)21-19-8-6-7-18(22-19)10-9-15(3)11-16(4)12-17(5)13-20/h6,8-11,13-14,16,18-19H,7,12H2,1-5H3/b10-9+,15-11-,17-13+/t16-,18+,19+/m0/s1.
What are the key properties of (2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
(2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran has a molecular weight of 416.34 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-[(1E,3Z,5R,7E)-8-iodo-3,5,7-trimethylocta-1,3,7-trienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran is sourced from PubChem (CID 11212201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).