[(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

C23H24O8 — CID 93012588

IUPAC[(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
SMILESCC1(C)O[C@H]2OC(COC(=O)c3ccccc3)(COC(=O)c3ccccc3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C23H24O8/c1-22(2)29-17-18(24)23(31-21(17)30-22,13-27-19(25)15-9-5-3-6-10-15)14-28-20(26)16-11-7-4-8-12-16/h3-12,17-18,21,24H,13-14H2,1-2H3/t17-,18+,21+/m1/s1
InChIKeyDIPIPCAFIWGEHH-LQWHRVPQSA-N
MW428.44 g/mol
LogP2.31
Rot. Bonds6

About [(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

[(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 (PubChem CID 93012588) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID93012588
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name[(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
SMILESCC1(C)O[C@H]2OC(COC(=O)c3ccccc3)(COC(=O)c3ccccc3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C23H24O8/c1-22(2)29-17-18(24)23(31-21(17)30-22,13-27-19(25)15-9-5-3-6-10-15)14-28-20(26)16-11-7-4-8-12-16/h3-12,17-18,21,24H,13-14H2,1-2H3/t17-,18+,21+/m1/s1
InChIKeyDIPIPCAFIWGEHH-LQWHRVPQSA-N
XLogP2.31
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
[(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
[(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
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
[(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
(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl)methyl benzoate
CID 144931017
[(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
[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791
[(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,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(3aR,5R,6R,6aR)-5-[(1R)-1-benzoyloxy-2-hydroxyethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 23579117
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@H]2OC(COC(=O)c3ccccc3)(COC(=O)c3ccccc3)[C@@H](O)[C@H]2O1.
What is the InChIKey of [(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?
The InChIKey is DIPIPCAFIWGEHH-LQWHRVPQSA-N. The full InChI is InChI=1S/C23H24O8/c1-22(2)29-17-18(24)23(31-21(17)30-22,13-27-19(25)15-9-5-3-6-10-15)14-28-20(26)16-11-7-4-8-12-16/h3-12,17-18,21,24H,13-14H2,1-2H3/t17-,18+,21+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 428.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 93012588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).