[(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

C19H24O7 — CID 53343323

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@]2(COC(C)(C)O2)[C@H]2OCc3ccccc3CO[C@H]12
InChIInChI=1S/C19H24O7/c1-12(20)21-10-15-16-17(19(25-15)11-24-18(2,3)26-19)23-9-14-7-5-4-6-13(14)8-22-16/h4-7,15-17H,8-11H2,1-3H3/t15-,16-,17+,19+/m1/s1
InChIKeyDNQCHPGDEVYPBF-VXNCWWDNSA-N
MW364.39 g/mol
LogP1.91
Rot. Bonds2

About [(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

[(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 (PubChem CID 53343323) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID53343323
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@]2(COC(C)(C)O2)[C@H]2OCc3ccccc3CO[C@H]12
InChIInChI=1S/C19H24O7/c1-12(20)21-10-15-16-17(19(25-15)11-24-18(2,3)26-19)23-9-14-7-5-4-6-13(14)8-22-16/h4-7,15-17H,8-11H2,1-3H3/t15-,16-,17+,19+/m1/s1
InChIKeyDNQCHPGDEVYPBF-VXNCWWDNSA-N
XLogP1.91
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

(8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate
CID 74037994
[(3aS,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 177364849
[(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate
CID 122383639
(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
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10609479
[(3aR,4R,6R,6aR)-4-benzamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521864
(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
[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11052681
[5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157591
[(4R,5R)-5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157593
[(4'aS,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine]-7'-yl] benzoate
CID 101406715
[(3aR,5S,6R,6aR)-6-(benzylamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 53377371

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@]2(COC(C)(C)O2)[C@H]2OCc3ccccc3CO[C@H]12.
What is the InChIKey of [(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?
The InChIKey is DNQCHPGDEVYPBF-VXNCWWDNSA-N. The full InChI is InChI=1S/C19H24O7/c1-12(20)21-10-15-16-17(19(25-15)11-24-18(2,3)26-19)23-9-14-7-5-4-6-13(14)8-22-16/h4-7,15-17H,8-11H2,1-3H3/t15-,16-,17+,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 364.39 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 53343323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).