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

C7H10O6 — CID 155555893

IUPAC(2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1C[C@H]2O[C@H](C(O)O)[C@H](O)[C@H]2O1
InChIInChI=1S/C7H10O6/c8-3-1-2-5(13-3)4(9)6(12-2)7(10)11/h2,4-7,9-11H,1H2/t2-,4-,5+,6+/m1/s1
InChIKeyCWKCGZXMJTZDOZ-FNFSYTQISA-N
MW190.15 g/mol
LogP-2.26
Rot. Bonds1

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

(2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 155555893) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is (2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID155555893
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name(2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1C[C@H]2O[C@H](C(O)O)[C@H](O)[C@H]2O1
InChIInChI=1S/C7H10O6/c8-3-1-2-5(13-3)4(9)6(12-2)7(10)11/h2,4-7,9-11H,1H2/t2-,4-,5+,6+/m1/s1
InChIKeyCWKCGZXMJTZDOZ-FNFSYTQISA-N
XLogP-2.26
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 155555893) is (2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is O=C1C[C@H]2O[C@H](C(O)O)[C@H](O)[C@H]2O1.
What is the InChIKey of (2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is CWKCGZXMJTZDOZ-FNFSYTQISA-N. The full InChI is InChI=1S/C7H10O6/c8-3-1-2-5(13-3)4(9)6(12-2)7(10)11/h2,4-7,9-11H,1H2/t2-,4-,5+,6+/m1/s1.
What are the key properties of (2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 190.15 g/mol, XLogP of -2.26, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 155555893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).