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

C6H8O6 — CID 123134521

IUPAC(2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1O[C@H]2[C@@H](O)[C@@H](O)O[C@H]2C1O
InChIInChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2?,3+,4+,5+/m1/s1
InChIKeyOGLCQHRZUSEXNB-CVVBHHNESA-N
MW176.12 g/mol
LogP-2.65
Rot. Bonds

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

(2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 123134521) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is (2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID123134521
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Name(2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1O[C@H]2[C@@H](O)[C@@H](O)O[C@H]2C1O
InChIInChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2?,3+,4+,5+/m1/s1
InChIKeyOGLCQHRZUSEXNB-CVVBHHNESA-N
XLogP-2.65
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-2.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 123134521) is (2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is O=C1O[C@H]2[C@@H](O)[C@@H](O)O[C@H]2C1O.
What is the InChIKey of (2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is OGLCQHRZUSEXNB-CVVBHHNESA-N. The full InChI is InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2?,3+,4+,5+/m1/s1.
What are the key properties of (2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 176.12 g/mol, XLogP of -2.65, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 123134521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).