[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate

C22H22O6 — CID 59330491

IUPAC[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22O6/c1-13-3-7-15(8-4-13)21(23)27-17-11-25-20-18(12-26-19(17)20)28-22(24)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-,19-,20-/m1/s1
InChIKeySHZLJDLUCHZAEU-UAFMIMERSA-N
MW382.41 g/mol
LogP2.85
Rot. Bonds4

About [(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate

[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate (PubChem CID 59330491) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
PubChem CID59330491
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22O6/c1-13-3-7-15(8-4-13)21(23)27-17-11-25-20-18(12-26-19(17)20)28-22(24)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-,19-,20-/m1/s1
InChIKeySHZLJDLUCHZAEU-UAFMIMERSA-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 [(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?
The IUPAC name of [(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) is [(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?
The canonical SMILES for [(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?
The InChIKey is SHZLJDLUCHZAEU-UAFMIMERSA-N. The full InChI is InChI=1S/C22H22O6/c1-13-3-7-15(8-4-13)21(23)27-17-11-25-20-18(12-26-19(17)20)28-22(24)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-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 [(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 59330491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).