[(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate

C24H26O9 — CID 71818761

IUPAC[(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate
SMILESCC1(C)O[C@H]2[C@@H]([C@H](O)CO)OC(OC(=O)c3ccccc3)[C@@]2(COC(=O)c2ccccc2)O1
InChIInChI=1S/C24H26O9/c1-23(2)32-19-18(17(26)13-25)30-22(31-21(28)16-11-7-4-8-12-16)24(19,33-23)14-29-20(27)15-9-5-3-6-10-15/h3-12,17-19,22,25-26H,13-14H2,1-2H3/t17-,18-,19+,22?,24+/m1/s1
InChIKeyQJYYRHWDFNRIFY-VZFFJDMJSA-N
MW458.46 g/mol
LogP1.67
Rot. Bonds7

About [(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate

[(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate (PubChem CID 71818761) has the molecular formula C24H26O9 and a molecular weight of 458.46 g/mol. Its IUPAC name is [(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate
PubChem CID71818761
Molecular FormulaC24H26O9
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name[(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate
SMILESCC1(C)O[C@H]2[C@@H]([C@H](O)CO)OC(OC(=O)c3ccccc3)[C@@]2(COC(=O)c2ccccc2)O1
InChIInChI=1S/C24H26O9/c1-23(2)32-19-18(17(26)13-25)30-22(31-21(28)16-11-7-4-8-12-16)24(19,33-23)14-29-20(27)15-9-5-3-6-10-15/h3-12,17-19,22,25-26H,13-14H2,1-2H3/t17-,18-,19+,22?,24+/m1/s1
InChIKeyQJYYRHWDFNRIFY-VZFFJDMJSA-N
XLogP1.67
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate with MolForge

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Related Compounds

[(5R,6R)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 22831834
[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 51441818
(1R)-1-[(3aS,6R,6aS)-4-hydroxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol
CID 10922935
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(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
[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate
CID 174957513
[6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 59701745
[(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate
CID 16741796
2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone
CID 101010065
[(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
[(1R,2R,4R,5S,7S)-5,6-diacetyloxy-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate
CID 5317437
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate?
The IUPAC name of [(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate (CID 71818761) is [(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate.
What is the SMILES notation for [(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate?
The canonical SMILES for [(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate is CC1(C)O[C@H]2[C@@H]([C@H](O)CO)OC(OC(=O)c3ccccc3)[C@@]2(COC(=O)c2ccccc2)O1.
What is the InChIKey of [(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate?
The InChIKey is QJYYRHWDFNRIFY-VZFFJDMJSA-N. The full InChI is InChI=1S/C24H26O9/c1-23(2)32-19-18(17(26)13-25)30-22(31-21(28)16-11-7-4-8-12-16)24(19,33-23)14-29-20(27)15-9-5-3-6-10-15/h3-12,17-19,22,25-26H,13-14H2,1-2H3/t17-,18-,19+,22?,24+/m1/s1.
What are the key properties of [(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate?
[(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate has a molecular weight of 458.46 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate is sourced from PubChem (CID 71818761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).