[(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate

C20H18O6 — CID 46837312

IUPAC[(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate
SMILESO=C1C[C@H]2O[C@H]([C@H](OC(=O)c3ccccc3)c3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C20H18O6/c21-15-11-14-18(25-15)16(22)19(24-14)17(12-7-3-1-4-8-12)26-20(23)13-9-5-2-6-10-13/h1-10,14,16-19,22H,11H2/t14-,16-,17-,18+,19+/m1/s1
InChIKeyQAJCHVCZGQLPSV-DBDQLMEASA-N
MW354.36 g/mol
LogP2.03
Rot. Bonds4

About [(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate

[(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate (PubChem CID 46837312) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is [(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate.

Molecular Properties

Compound Name[(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate
PubChem CID46837312
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name[(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate
SMILESO=C1C[C@H]2O[C@H]([C@H](OC(=O)c3ccccc3)c3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C20H18O6/c21-15-11-14-18(25-15)16(22)19(24-14)17(12-7-3-1-4-8-12)26-20(23)13-9-5-2-6-10-13/h1-10,14,16-19,22H,11H2/t14-,16-,17-,18+,19+/m1/s1
InChIKeyQAJCHVCZGQLPSV-DBDQLMEASA-N
XLogP2.03
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate?
The IUPAC name of [(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate (CID 46837312) is [(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate.
What is the SMILES notation for [(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate?
The canonical SMILES for [(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate is O=C1C[C@H]2O[C@H]([C@H](OC(=O)c3ccccc3)c3ccccc3)[C@H](O)[C@H]2O1.
What is the InChIKey of [(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate?
The InChIKey is QAJCHVCZGQLPSV-DBDQLMEASA-N. The full InChI is InChI=1S/C20H18O6/c21-15-11-14-18(25-15)16(22)19(24-14)17(12-7-3-1-4-8-12)26-20(23)13-9-5-2-6-10-13/h1-10,14,16-19,22H,11H2/t14-,16-,17-,18+,19+/m1/s1.
What are the key properties of [(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate?
[(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate has a molecular weight of 354.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate is sourced from PubChem (CID 46837312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).