[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate

C22H22O6 — CID 167745304

IUPAC[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1C
InChIInChI=1S/C22H22O6/c1-13-7-3-5-9-15(13)21(23)27-17-11-25-20-18(12-26-19(17)20)28-22(24)16-10-6-4-8-14(16)2/h3-10,17-20H,11-12H2,1-2H3/t17-,18+,19-,20-/m1/s1
InChIKeyJHBNXIOQNINHCU-IYWMVGAKSA-N
MW382.41 g/mol
LogP2.85
Rot. Bonds4

About [(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate

[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate (PubChem CID 167745304) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
PubChem CID167745304
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1C
InChIInChI=1S/C22H22O6/c1-13-7-3-5-9-15(13)21(23)27-17-11-25-20-18(12-26-19(17)20)28-22(24)16-10-6-4-8-14(16)2/h3-10,17-20H,11-12H2,1-2H3/t17-,18+,19-,20-/m1/s1
InChIKeyJHBNXIOQNINHCU-IYWMVGAKSA-N
XLogP2.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate with MolForge

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Related Compounds

[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 75116761
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate
CID 89166179
[(2R)-1,4-dioxan-2-yl] 2-methylbenzoate
CID 125480085
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-hydroxybenzoate
CID 25179315
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate
CID 89106372
[(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate
CID 44543096
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
[(3S,3aR,6R,6aR)-3-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] hydrogen carbonate;1,1'-biphenyl
CID 118173862

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate?
The IUPAC name of [(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate (CID 167745304) is [(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate is Cc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1C.
What is the InChIKey of [(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate?
The InChIKey is JHBNXIOQNINHCU-IYWMVGAKSA-N. The full InChI is InChI=1S/C22H22O6/c1-13-7-3-5-9-15(13)21(23)27-17-11-25-20-18(12-26-19(17)20)28-22(24)16-10-6-4-8-14(16)2/h3-10,17-20H,11-12H2,1-2H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of [(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate?
[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate has a molecular weight of 382.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate is sourced from PubChem (CID 167745304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).