(3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one

C7H10O5 — CID 131981236

IUPAC(3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one
SMILESO=C1C[C@H]2[C@H](OC(O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C7H10O5/c8-3-1-2-4(9)7(11)12-6(2)5(3)10/h2,4-7,9-11H,1H2/t2-,4-,5-,6+,7?/m1/s1
InChIKeyJEVAXNVSLNDRFA-AGXVVOIWSA-N
MW174.15 g/mol
LogP-1.99
Rot. Bonds

About (3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one

(3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one (PubChem CID 131981236) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one.

Molecular Properties

Compound Name(3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one
PubChem CID131981236
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one
SMILESO=C1C[C@H]2[C@H](OC(O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C7H10O5/c8-3-1-2-4(9)7(11)12-6(2)5(3)10/h2,4-7,9-11H,1H2/t2-,4-,5-,6+,7?/m1/s1
InChIKeyJEVAXNVSLNDRFA-AGXVVOIWSA-N
XLogP-1.99
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one?
The IUPAC name of (3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one (CID 131981236) is (3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one.
What is the SMILES notation for (3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one?
The canonical SMILES for (3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one is O=C1C[C@H]2[C@H](OC(O)[C@@H]2O)[C@@H]1O.
What is the InChIKey of (3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one?
The InChIKey is JEVAXNVSLNDRFA-AGXVVOIWSA-N. The full InChI is InChI=1S/C7H10O5/c8-3-1-2-4(9)7(11)12-6(2)5(3)10/h2,4-7,9-11H,1H2/t2-,4-,5-,6+,7?/m1/s1.
What are the key properties of (3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one?
(3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one has a molecular weight of 174.15 g/mol, XLogP of -1.99, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aS)-2,3,6-trihydroxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one is sourced from PubChem (CID 131981236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).