(3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]

C12H19IO5 — CID 53359686

IUPAC(3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@]1(COC(C)(C)O1)O[C@@H]2CI
InChIInChI=1S/C12H19IO5/c1-10(2)14-6-12(18-10)9-8(7(5-13)15-12)16-11(3,4)17-9/h7-9H,5-6H2,1-4H3/t7-,8-,9-,12+/m1/s1
InChIKeySUTFARVNPJOBKL-HNBLOZHYSA-N
MW370.18 g/mol
LogP1.82
Rot. Bonds1

About (3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]

(3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole] (PubChem CID 53359686) has the molecular formula C12H19IO5 and a molecular weight of 370.18 g/mol. Its IUPAC name is (3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole].

Molecular Properties

Compound Name(3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]
PubChem CID53359686
Molecular FormulaC12H19IO5
Molecular Weight370.18 g/mol
Exact Mass370.03
IUPAC Name(3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@]1(COC(C)(C)O1)O[C@@H]2CI
InChIInChI=1S/C12H19IO5/c1-10(2)14-6-12(18-10)9-8(7(5-13)15-12)16-11(3,4)17-9/h7-9H,5-6H2,1-4H3/t7-,8-,9-,12+/m1/s1
InChIKeySUTFARVNPJOBKL-HNBLOZHYSA-N
XLogP1.82
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.18
LogP ≤ 51.82
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'}

Analyze (3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole] 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

(3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid
CID 11832585
(3'aS,4R,7'R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 101152992
1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine
CID 102125383
(3'aS,7'S,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 11118797
(3'aS,4R,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 101246367
(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 12719660
[(1'R,3'aS,4S,11'aR)-2,2-dimethylspiro[1,3-dioxolane-4,3'-3a,5,10,11a-tetrahydro-1H-furo[3,4-c][2,5]benzodioxocine]-1'-yl]methyl acetate
CID 53343323
(1'R,3'aS,4S,11'aR)-2,2-dimethyl-1'-(phenylmethoxymethyl)spiro[1,3-dioxolane-4,3'-3a,5,10,11a-tetrahydro-1H-furo[3,4-c][2,5]benzodioxocine]
CID 11704291
(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 23240266
7-(azidomethyl)-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonane-8,9-diol
CID 19103276
[(3aR,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]methanol
CID 163895741
2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 4526019

Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]?
The IUPAC name of (3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole] (CID 53359686) is (3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole].
What is the SMILES notation for (3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]?
The canonical SMILES for (3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole] is CC1(C)O[C@H]2[C@@H](O1)[C@@]1(COC(C)(C)O1)O[C@@H]2CI.
What is the InChIKey of (3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]?
The InChIKey is SUTFARVNPJOBKL-HNBLOZHYSA-N. The full InChI is InChI=1S/C12H19IO5/c1-10(2)14-6-12(18-10)9-8(7(5-13)15-12)16-11(3,4)17-9/h7-9H,5-6H2,1-4H3/t7-,8-,9-,12+/m1/s1.
What are the key properties of (3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]?
(3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole] has a molecular weight of 370.18 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole] is sourced from PubChem (CID 53359686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).