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

C10H16O5 — CID 12893781

IUPAC(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCOC(OC)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O
InChIInChI=1S/C10H16O5/c1-13-10(14-2)9-5-3-8(12)15-7(5)4-6(9)11/h5-7,9-11H,3-4H2,1-2H3/t5-,6+,7-,9+/m0/s1
InChIKeyHHPVHJIKSWXUHQ-VOQBNFLRSA-N
MW216.23 g/mol
LogP-0.08
Rot. Bonds3

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

(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 12893781) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID12893781
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCOC(OC)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O
InChIInChI=1S/C10H16O5/c1-13-10(14-2)9-5-3-8(12)15-7(5)4-6(9)11/h5-7,9-11H,3-4H2,1-2H3/t5-,6+,7-,9+/m0/s1
InChIKeyHHPVHJIKSWXUHQ-VOQBNFLRSA-N
XLogP-0.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 12893781) is (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is COC(OC)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is HHPVHJIKSWXUHQ-VOQBNFLRSA-N. The full InChI is InChI=1S/C10H16O5/c1-13-10(14-2)9-5-3-8(12)15-7(5)4-6(9)11/h5-7,9-11H,3-4H2,1-2H3/t5-,6+,7-,9+/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 216.23 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 12893781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).