(3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol

C11H16Cl2O5 — CID 167565102

IUPAC(3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol
SMILESCO[C@@H]1O[C@@]2(CC(O)C2(Cl)Cl)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C11H16Cl2O5/c1-9(2)16-6-7(17-9)10(18-8(6)15-3)4-5(14)11(10,12)13/h5-8,14H,4H2,1-3H3/t5?,6?,7-,8-,10+/m1/s1
InChIKeyOBXQVEAUDJRSOX-KDMMQHKWSA-N
MW299.15 g/mol
LogP1.19
Rot. Bonds1

About (3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol

(3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol (PubChem CID 167565102) has the molecular formula C11H16Cl2O5 and a molecular weight of 299.15 g/mol. Its IUPAC name is (3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol.

Molecular Properties

Compound Name(3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol
PubChem CID167565102
Molecular FormulaC11H16Cl2O5
Molecular Weight299.15 g/mol
Exact Mass298.04
IUPAC Name(3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol
SMILESCO[C@@H]1O[C@@]2(CC(O)C2(Cl)Cl)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C11H16Cl2O5/c1-9(2)16-6-7(17-9)10(18-8(6)15-3)4-5(14)11(10,12)13/h5-8,14H,4H2,1-3H3/t5?,6?,7-,8-,10+/m1/s1
InChIKeyOBXQVEAUDJRSOX-KDMMQHKWSA-N
XLogP1.19
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol with MolForge

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Related Compounds

(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-ol
CID 167191478
(3aR,4R)-1',1'-dibromo-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]
CID 164935204
(3aS,4S,6R,6aR)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one
CID 138741487
(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-ol
CID 164935294
[(1'R,3aS,4S,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]methanol
CID 44551401
[(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol
CID 164935078
(3aS,6R,6aR)-3'-ethoxy-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
CID 155409100
(2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one
CID 163577047
methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate
CID 164935212
(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 155737472
(3aS,4S,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 155407498
(3'R,4R)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 167191425

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol?
The IUPAC name of (3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol (CID 167565102) is (3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol.
What is the SMILES notation for (3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol?
The canonical SMILES for (3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol is CO[C@@H]1O[C@@]2(CC(O)C2(Cl)Cl)[C@@H]2OC(C)(C)OC12.
What is the InChIKey of (3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol?
The InChIKey is OBXQVEAUDJRSOX-KDMMQHKWSA-N. The full InChI is InChI=1S/C11H16Cl2O5/c1-9(2)16-6-7(17-9)10(18-8(6)15-3)4-5(14)11(10,12)13/h5-8,14H,4H2,1-3H3/t5?,6?,7-,8-,10+/m1/s1.
What are the key properties of (3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol?
(3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol has a molecular weight of 299.15 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol is sourced from PubChem (CID 167565102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).