(2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

C13H14O5 — CID 10083438

IUPAC(2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1C[C@@H]2O[C@H]([C@H](O)c3ccccc3)[C@H](O)[C@@H]2O1
InChIInChI=1S/C13H14O5/c14-9-6-8-12(18-9)11(16)13(17-8)10(15)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10+,11+,12+,13+/m0/s1
InChIKeyOGSSCWFZICJOMO-VECUTGAWSA-N
MW250.25 g/mol
LogP0.16
Rot. Bonds2

About (2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

(2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 10083438) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID10083438
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1C[C@@H]2O[C@H]([C@H](O)c3ccccc3)[C@H](O)[C@@H]2O1
InChIInChI=1S/C13H14O5/c14-9-6-8-12(18-9)11(16)13(17-8)10(15)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10+,11+,12+,13+/m0/s1
InChIKeyOGSSCWFZICJOMO-VECUTGAWSA-N
XLogP0.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 10083438) is (2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is O=C1C[C@@H]2O[C@H]([C@H](O)c3ccccc3)[C@H](O)[C@@H]2O1.
What is the InChIKey of (2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is OGSSCWFZICJOMO-VECUTGAWSA-N. The full InChI is InChI=1S/C13H14O5/c14-9-6-8-12(18-9)11(16)13(17-8)10(15)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10+,11+,12+,13+/m0/s1.
What are the key properties of (2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 250.25 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 10083438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).