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

C7H10O5 — CID 11148015

IUPAC(2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1C[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O1
InChIInChI=1S/C7H10O5/c8-2-4-6(10)7-3(11-4)1-5(9)12-7/h3-4,6-8,10H,1-2H2/t3-,4-,6-,7+/m0/s1
InChIKeyUNODOAJTNLUJEG-SUAKCOOASA-N
MW174.15 g/mol
LogP-1.58
Rot. Bonds1

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

(2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 11148015) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID11148015
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1C[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O1
InChIInChI=1S/C7H10O5/c8-2-4-6(10)7-3(11-4)1-5(9)12-7/h3-4,6-8,10H,1-2H2/t3-,4-,6-,7+/m0/s1
InChIKeyUNODOAJTNLUJEG-SUAKCOOASA-N
XLogP-1.58
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,3aR,6aR)-2-benzyl-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 46897991
6-hydroxy-4-(hydroxymethyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 170688748
(3R,3aR,6aR)-3-hydroxy-2-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10241281
(3R)-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 134866326
(3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 132544569
(4S,5R)-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 10820549
(3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
CID 89468037
(3aR,4R,6R,7R,7aR)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
CID 166683873
(3R,3aR,6aR)-2-benzyl-3-phenyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10402189
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 11148015) is (2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is O=C1C[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O1.
What is the InChIKey of (2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is UNODOAJTNLUJEG-SUAKCOOASA-N. The full InChI is InChI=1S/C7H10O5/c8-2-4-6(10)7-3(11-4)1-5(9)12-7/h3-4,6-8,10H,1-2H2/t3-,4-,6-,7+/m0/s1.
What are the key properties of (2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 174.15 g/mol, XLogP of -1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 11148015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).