6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran

C13H17IO4 — CID 68707368

IUPAC6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran
SMILESCOC1C=CC(CC2OCCO2)OC1CC#CI
InChIInChI=1S/C13H17IO4/c1-15-11-5-4-10(9-13-16-7-8-17-13)18-12(11)3-2-6-14/h4-5,10-13H,3,7-9H2,1H3
InChIKeyARRKWCXPOKWFQB-UHFFFAOYSA-N
MW364.18 g/mol
LogP1.87
Rot. Bonds4

About 6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran

6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran (PubChem CID 68707368) has the molecular formula C13H17IO4 and a molecular weight of 364.18 g/mol. Its IUPAC name is 6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran
PubChem CID68707368
Molecular FormulaC13H17IO4
Molecular Weight364.18 g/mol
Exact Mass364.02
IUPAC Name6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran
SMILESCOC1C=CC(CC2OCCO2)OC1CC#CI
InChIInChI=1S/C13H17IO4/c1-15-11-5-4-10(9-13-16-7-8-17-13)18-12(11)3-2-6-14/h4-5,10-13H,3,7-9H2,1H3
InChIKeyARRKWCXPOKWFQB-UHFFFAOYSA-N
XLogP1.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran?
The IUPAC name of 6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran (CID 68707368) is 6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran.
What is the SMILES notation for 6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran?
The canonical SMILES for 6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran is COC1C=CC(CC2OCCO2)OC1CC#CI.
What is the InChIKey of 6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran?
The InChIKey is ARRKWCXPOKWFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO4/c1-15-11-5-4-10(9-13-16-7-8-17-13)18-12(11)3-2-6-14/h4-5,10-13H,3,7-9H2,1H3.
What are the key properties of 6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran?
6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran has a molecular weight of 364.18 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran is sourced from PubChem (CID 68707368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).