[(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate

C24H26O8 — CID 91433170

IUPAC[(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate
SMILESCOC1OC(COC(=O)c2ccccc2)(COC(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H26O8/c1-23(2)30-18-19(31-23)24(32-22(18)27-3,14-28-20(25)16-10-6-4-7-11-16)15-29-21(26)17-12-8-5-9-13-17/h4-13,18-19,22H,14-15H2,1-3H3/t18-,19+,22?/m1/s1
InChIKeyQNYYGXPVNAMWHI-DKPCLATOSA-N
MW442.46 g/mol
LogP2.96
Rot. Bonds7

About [(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate

[(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate (PubChem CID 91433170) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is [(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate
PubChem CID91433170
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name[(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate
SMILESCOC1OC(COC(=O)c2ccccc2)(COC(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H26O8/c1-23(2)30-18-19(31-23)24(32-22(18)27-3,14-28-20(25)16-10-6-4-7-11-16)15-29-21(26)17-12-8-5-9-13-17/h4-13,18-19,22H,14-15H2,1-3H3/t18-,19+,22?/m1/s1
InChIKeyQNYYGXPVNAMWHI-DKPCLATOSA-N
XLogP2.96
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate with MolForge

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Related Compounds

[(3aR,6S,6aR)-5-(benzoyloxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 93012588
[(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'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
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
[(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate
CID 148616243
[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate
CID 57220921
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate?
The IUPAC name of [(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) is [(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate.
What is the SMILES notation for [(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate?
The canonical SMILES for [(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate is COC1OC(COC(=O)c2ccccc2)(COC(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate?
The InChIKey is QNYYGXPVNAMWHI-DKPCLATOSA-N. The full InChI is InChI=1S/C24H26O8/c1-23(2)30-18-19(31-23)24(32-22(18)27-3,14-28-20(25)16-10-6-4-7-11-16)15-29-21(26)17-12-8-5-9-13-17/h4-13,18-19,22H,14-15H2,1-3H3/t18-,19+,22?/m1/s1.
What are the key properties of [(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate?
[(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate has a molecular weight of 442.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate is sourced from PubChem (CID 91433170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).