2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole

C16H19BO6 — CID 174023994

IUPAC2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole
SMILESCOC1O[C@]2(C[C@@H]2B2Oc3ccccc3O2)C2OC(C)(C)OC12
InChIInChI=1S/C16H19BO6/c1-15(2)19-12-13(20-15)16(21-14(12)18-3)8-11(16)17-22-9-6-4-5-7-10(9)23-17/h4-7,11-14H,8H2,1-3H3/t11-,12?,13?,14?,16-/m0/s1
InChIKeyXCXDOKCGJUCFPA-QTNGLCDKSA-N
MW318.13 g/mol
LogP1.98
Rot. Bonds2

About 2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole

2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole (PubChem CID 174023994) has the molecular formula C16H19BO6 and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole
PubChem CID174023994
Molecular FormulaC16H19BO6
Molecular Weight318.13 g/mol
Exact Mass318.13
IUPAC Name2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole
SMILESCOC1O[C@]2(C[C@@H]2B2Oc3ccccc3O2)C2OC(C)(C)OC12
InChIInChI=1S/C16H19BO6/c1-15(2)19-12-13(20-15)16(21-14(12)18-3)8-11(16)17-22-9-6-4-5-7-10(9)23-17/h4-7,11-14H,8H2,1-3H3/t11-,12?,13?,14?,16-/m0/s1
InChIKeyXCXDOKCGJUCFPA-QTNGLCDKSA-N
XLogP1.98
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole 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
[(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl] benzoate
CID 164935219
[(1'R,4R,6R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl] benzoate
CID 174024004
[(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)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate
CID 155407539
[(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate
CID 164935186
[(1'R,3aR,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate
CID 164935244
(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
(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'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
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,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate
CID 91433170

Frequently Asked Questions

What is the IUPAC name of 2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole?
The IUPAC name of 2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole (CID 174023994) is 2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole.
What is the SMILES notation for 2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole?
The canonical SMILES for 2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole is COC1O[C@]2(C[C@@H]2B2Oc3ccccc3O2)C2OC(C)(C)OC12.
What is the InChIKey of 2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole?
The InChIKey is XCXDOKCGJUCFPA-QTNGLCDKSA-N. The full InChI is InChI=1S/C16H19BO6/c1-15(2)19-12-13(20-15)16(21-14(12)18-3)8-11(16)17-22-9-6-4-5-7-10(9)23-17/h4-7,11-14H,8H2,1-3H3/t11-,12?,13?,14?,16-/m0/s1.
What are the key properties of 2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole?
2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole has a molecular weight of 318.13 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]-1,3,2-benzodioxaborole is sourced from PubChem (CID 174023994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).