(3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C10H16O6 — CID 18632102

IUPAC(3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](OCC(O)CO)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C10H16O6/c11-3-5(12)4-15-10-6-1-9(14)16-8(6)2-7(10)13/h5-8,10-13H,1-4H2/t5?,6-,7+,8-,10+/m1/s1
InChIKeyJUKJPZKLMQYCQX-ROCUDBEBSA-N
MW232.23 g/mol
LogP-1.58
Rot. Bonds4

About (3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18632102) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is (3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID18632102
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name(3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](OCC(O)CO)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C10H16O6/c11-3-5(12)4-15-10-6-1-9(14)16-8(6)2-7(10)13/h5-8,10-13H,1-4H2/t5?,6-,7+,8-,10+/m1/s1
InChIKeyJUKJPZKLMQYCQX-ROCUDBEBSA-N
XLogP-1.58
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18632102) is (3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@H]2[C@H](OCC(O)CO)[C@@H](O)C[C@H]2O1.
What is the InChIKey of (3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is JUKJPZKLMQYCQX-ROCUDBEBSA-N. The full InChI is InChI=1S/C10H16O6/c11-3-5(12)4-15-10-6-1-9(14)16-8(6)2-7(10)13/h5-8,10-13H,1-4H2/t5?,6-,7+,8-,10+/m1/s1.
What are the key properties of (3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 232.23 g/mol, XLogP of -1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aR)-4-(2,3-dihydroxypropoxy)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 18632102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).