(3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one

C7H11NO6 — CID 7200522

IUPAC(3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one
SMILESO=C1N[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O1
InChIInChI=1S/C7H11NO6/c9-1-2(10)4-3(11)5-6(13-4)8-7(12)14-5/h2-6,9-11H,1H2,(H,8,12)/t2-,3+,4-,5-,6+/m1/s1
InChIKeyCPBONPURCYQKHB-RXRWUWDJSA-N
MW205.17 g/mol
LogP-2.47
Rot. Bonds2

About (3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one

(3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one (PubChem CID 7200522) has the molecular formula C7H11NO6 and a molecular weight of 205.17 g/mol. Its IUPAC name is (3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one
PubChem CID7200522
Molecular FormulaC7H11NO6
Molecular Weight205.17 g/mol
Exact Mass205.06
IUPAC Name(3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one
SMILESO=C1N[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O1
InChIInChI=1S/C7H11NO6/c9-1-2(10)4-3(11)5-6(13-4)8-7(12)14-5/h2-6,9-11H,1H2,(H,8,12)/t2-,3+,4-,5-,6+/m1/s1
InChIKeyCPBONPURCYQKHB-RXRWUWDJSA-N
XLogP-2.47
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-2.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one (CID 7200522) is (3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one is O=C1N[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one?
The InChIKey is CPBONPURCYQKHB-RXRWUWDJSA-N. The full InChI is InChI=1S/C7H11NO6/c9-1-2(10)4-3(11)5-6(13-4)8-7(12)14-5/h2-6,9-11H,1H2,(H,8,12)/t2-,3+,4-,5-,6+/m1/s1.
What are the key properties of (3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one?
(3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one has a molecular weight of 205.17 g/mol, XLogP of -2.47, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 7200522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).