(3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C8H11IO5 — CID 131861335

IUPAC(3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCOC1O[C@@H]2[C@@H](CI)OC(=O)[C@@H]2O1
InChIInChI=1S/C8H11IO5/c1-2-11-8-13-5-4(3-9)12-7(10)6(5)14-8/h4-6,8H,2-3H2,1H3/t4-,5-,6-,8?/m1/s1
InChIKeyIDLBMCGKRCWHAD-CDRSNLLMSA-N
MW314.08 g/mol
LogP0.45
Rot. Bonds3

About (3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 131861335) has the molecular formula C8H11IO5 and a molecular weight of 314.08 g/mol. Its IUPAC name is (3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID131861335
Molecular FormulaC8H11IO5
Molecular Weight314.08 g/mol
Exact Mass313.97
IUPAC Name(3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCOC1O[C@@H]2[C@@H](CI)OC(=O)[C@@H]2O1
InChIInChI=1S/C8H11IO5/c1-2-11-8-13-5-4(3-9)12-7(10)6(5)14-8/h4-6,8H,2-3H2,1H3/t4-,5-,6-,8?/m1/s1
InChIKeyIDLBMCGKRCWHAD-CDRSNLLMSA-N
XLogP0.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.08
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 131861335) is (3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CCOC1O[C@@H]2[C@@H](CI)OC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is IDLBMCGKRCWHAD-CDRSNLLMSA-N. The full InChI is InChI=1S/C8H11IO5/c1-2-11-8-13-5-4(3-9)12-7(10)6(5)14-8/h4-6,8H,2-3H2,1H3/t4-,5-,6-,8?/m1/s1.
What are the key properties of (3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 314.08 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 131861335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).