(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol

C8H13IO4 — CID 23240266

IUPAC(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CI)O[C@H]2O
InChIInChI=1S/C8H13IO4/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-7,10H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1
InChIKeyUPFLIGKDIHZWMZ-DBRKOABJSA-N
MW300.09 g/mol
LogP0.66
Rot. Bonds1

About (3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol

(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol (PubChem CID 23240266) has the molecular formula C8H13IO4 and a molecular weight of 300.09 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
PubChem CID23240266
Molecular FormulaC8H13IO4
Molecular Weight300.09 g/mol
Exact Mass299.99
IUPAC Name(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CI)O[C@H]2O
InChIInChI=1S/C8H13IO4/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-7,10H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1
InChIKeyUPFLIGKDIHZWMZ-DBRKOABJSA-N
XLogP0.66
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol with MolForge

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Related Compounds

(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 10487850
(4R,6R)-6-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 70964585
(3aR,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 22308831
(3aR,6R,6aR)-2,2-dimethyl-6-[(Z)-pent-2-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 10911311
(3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 71314364
(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 161144945
(3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 174154793
5-[5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-ol
CID 143992071
(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 73056658
(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 131040038
(3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 102062375
(3aR,4R,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-iodo-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 23659967

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol (CID 23240266) is (3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CI)O[C@H]2O.
What is the InChIKey of (3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The InChIKey is UPFLIGKDIHZWMZ-DBRKOABJSA-N. The full InChI is InChI=1S/C8H13IO4/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-7,10H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1.
What are the key properties of (3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol has a molecular weight of 300.09 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol is sourced from PubChem (CID 23240266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).