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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,5S)-3,4-bis(methoxymethoxy)-5-prop-2-ynoxycyclopentene
CID 11168516
(2S,4S)-4-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2-methyl-1,3-dioxane
CID 134855847
(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(3-iodoprop-2-ynyl)-3-methoxy-3,6-dihydro-2H-pyran
CID 12185922
3-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl-trimethylsilane
CID 59026925
(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran
CID 59026958
3-[6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl-trimethylsilane
CID 68714309
6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran
CID 72493506
(2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran
CID 89084944
(4R,5R)-4-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane
CID 89090845
3-[(6R)-6-(1,3-dioxolan-2-ylmethyl)-3,6-dihydro-2H-pyran-2-yl]prop-1-ynyl thiohypoiodite
CID 143024869
(3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane
CID 143024879
(3S,6R)-2-but-2-ynyl-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane
CID 143024884

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).