[(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate

C23H24Cl2O6 — CID 164838336

IUPAC[(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate
SMILESCO[C@@H]1O[C@H]([C@H](OC(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)[C@@]2(C)OC(C)(C)O[C@@H]12
InChIInChI=1S/C23H24Cl2O6/c1-22(2)30-19-21(27-4)29-18(23(19,3)31-22)17(14-10-11-15(24)16(25)12-14)28-20(26)13-8-6-5-7-9-13/h5-12,17-19,21H,1-4H3/t17-,18-,19+,21-,23-/m1/s1
InChIKeyQFOHMNLXGYJNCL-CPHWIANGSA-N
MW467.35 g/mol
LogP5.17
Rot. Bonds5

About [(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate

[(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate (PubChem CID 164838336) has the molecular formula C23H24Cl2O6 and a molecular weight of 467.35 g/mol. Its IUPAC name is [(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate.

Molecular Properties

Compound Name[(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate
PubChem CID164838336
Molecular FormulaC23H24Cl2O6
Molecular Weight467.35 g/mol
Exact Mass466.09
IUPAC Name[(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate
SMILESCO[C@@H]1O[C@H]([C@H](OC(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)[C@@]2(C)OC(C)(C)O[C@@H]12
InChIInChI=1S/C23H24Cl2O6/c1-22(2)30-19-21(27-4)29-18(23(19,3)31-22)17(14-10-11-15(24)16(25)12-14)28-20(26)13-8-6-5-7-9-13/h5-12,17-19,21H,1-4H3/t17-,18-,19+,21-,23-/m1/s1
InChIKeyQFOHMNLXGYJNCL-CPHWIANGSA-N
XLogP5.17
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate with MolForge

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Related Compounds

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CID 135307569
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CID 167679770
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CID 91433170
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CID 26470268
[(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
[(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
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[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate?
The IUPAC name of [(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate (CID 164838336) is [(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate.
What is the SMILES notation for [(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate?
The canonical SMILES for [(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate is CO[C@@H]1O[C@H]([C@H](OC(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)[C@@]2(C)OC(C)(C)O[C@@H]12.
What is the InChIKey of [(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate?
The InChIKey is QFOHMNLXGYJNCL-CPHWIANGSA-N. The full InChI is InChI=1S/C23H24Cl2O6/c1-22(2)30-19-21(27-4)29-18(23(19,3)31-22)17(14-10-11-15(24)16(25)12-14)28-20(26)13-8-6-5-7-9-13/h5-12,17-19,21H,1-4H3/t17-,18-,19+,21-,23-/m1/s1.
What are the key properties of [(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate?
[(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate has a molecular weight of 467.35 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(3aR,4R,6R,6aR)-6-methoxy-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(3,4-dichlorophenyl)methyl] benzoate is sourced from PubChem (CID 164838336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).