(3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

C10H14O5 — CID 101407578

IUPAC(3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1O[C@H]2C=C(CO)[C@@H](CO)[C@H]2[C@H]1CO
InChIInChI=1S/C10H14O5/c11-2-5-1-8-9(6(5)3-12)7(4-13)10(14)15-8/h1,6-9,11-13H,2-4H2/t6-,7-,8+,9+/m1/s1
InChIKeyMOUZVDVFZGJOOS-HXFLIBJXSA-N
MW214.22 g/mol
LogP-1.32
Rot. Bonds3

About (3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

(3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 101407578) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID101407578
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1O[C@H]2C=C(CO)[C@@H](CO)[C@H]2[C@H]1CO
InChIInChI=1S/C10H14O5/c11-2-5-1-8-9(6(5)3-12)7(4-13)10(14)15-8/h1,6-9,11-13H,2-4H2/t6-,7-,8+,9+/m1/s1
InChIKeyMOUZVDVFZGJOOS-HXFLIBJXSA-N
XLogP-1.32
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (CID 101407578) is (3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is O=C1O[C@H]2C=C(CO)[C@@H](CO)[C@H]2[C@H]1CO.
What is the InChIKey of (3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is MOUZVDVFZGJOOS-HXFLIBJXSA-N. The full InChI is InChI=1S/C10H14O5/c11-2-5-1-8-9(6(5)3-12)7(4-13)10(14)15-8/h1,6-9,11-13H,2-4H2/t6-,7-,8+,9+/m1/s1.
What are the key properties of (3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
(3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 214.22 g/mol, XLogP of -1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 101407578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).