(2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran

C11H17IO4 — CID 89084944

IUPAC(2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran
SMILESCO[C@H]1C=C[C@@H](CC2OCCO2)O[C@@H]1CI
InChIInChI=1S/C11H17IO4/c1-13-9-3-2-8(16-10(9)7-12)6-11-14-4-5-15-11/h2-3,8-11H,4-7H2,1H3/t8-,9-,10+/m0/s1
InChIKeyDEHMVEXTEMOGDQ-LPEHRKFASA-N
MW340.16 g/mol
LogP1.52
Rot. Bonds4

About (2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran

(2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran (PubChem CID 89084944) has the molecular formula C11H17IO4 and a molecular weight of 340.16 g/mol. Its IUPAC name is (2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran
PubChem CID89084944
Molecular FormulaC11H17IO4
Molecular Weight340.16 g/mol
Exact Mass340.02
IUPAC Name(2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran
SMILESCO[C@H]1C=C[C@@H](CC2OCCO2)O[C@@H]1CI
InChIInChI=1S/C11H17IO4/c1-13-9-3-2-8(16-10(9)7-12)6-11-14-4-5-15-11/h2-3,8-11H,4-7H2,1H3/t8-,9-,10+/m0/s1
InChIKeyDEHMVEXTEMOGDQ-LPEHRKFASA-N
XLogP1.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran?
The IUPAC name of (2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran (CID 89084944) is (2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran?
The canonical SMILES for (2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran is CO[C@H]1C=C[C@@H](CC2OCCO2)O[C@@H]1CI.
What is the InChIKey of (2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran?
The InChIKey is DEHMVEXTEMOGDQ-LPEHRKFASA-N. The full InChI is InChI=1S/C11H17IO4/c1-13-9-3-2-8(16-10(9)7-12)6-11-14-4-5-15-11/h2-3,8-11H,4-7H2,1H3/t8-,9-,10+/m0/s1.
What are the key properties of (2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran?
(2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran has a molecular weight of 340.16 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-2-(iodomethyl)-3-methoxy-3,6-dihydro-2H-pyran is sourced from PubChem (CID 89084944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).