[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate

C20H18O6 — CID 90257226

IUPAC[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
SMILESO=C(O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18O6/c21-19(13-7-3-1-4-8-13)25-15-11-23-18-16(12-24-17(15)18)26-20(22)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16+,17-,18-/m1/s1
InChIKeyFQTGYQKXWLOIEK-XMTFNYHQSA-N
MW354.36 g/mol
LogP2.24
Rot. Bonds4

About [(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate

[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate (PubChem CID 90257226) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
PubChem CID90257226
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
SMILESO=C(O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18O6/c21-19(13-7-3-1-4-8-13)25-15-11-23-18-16(12-24-17(15)18)26-20(22)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16+,17-,18-/m1/s1
InChIKeyFQTGYQKXWLOIEK-XMTFNYHQSA-N
XLogP2.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,3aS,6R,6aS)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 126970021
[(3R,6R)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 58232640
[(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate
CID 139086096
[(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
[(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 69025684
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid
CID 20727104
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
The IUPAC name of [(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate (CID 90257226) is [(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate is O=C(O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
The InChIKey is FQTGYQKXWLOIEK-XMTFNYHQSA-N. The full InChI is InChI=1S/C20H18O6/c21-19(13-7-3-1-4-8-13)25-15-11-23-18-16(12-24-17(15)18)26-20(22)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16+,17-,18-/m1/s1.
What are the key properties of [(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate has a molecular weight of 354.36 g/mol, XLogP of 2.24, 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-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate is sourced from PubChem (CID 90257226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).