(1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

C11H18O4 — CID 10242340

IUPAC(1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCOCCC[C@H]1OC(=O)[C@H]2C[C@@H](O)C[C@H]21
InChIInChI=1S/C11H18O4/c1-14-4-2-3-10-8-5-7(12)6-9(8)11(13)15-10/h7-10,12H,2-6H2,1H3/t7-,8+,9-,10+/m0/s1
InChIKeyPGMOUYWHBBBATN-QCLAVDOMSA-N
MW214.26 g/mol
LogP0.73
Rot. Bonds4

About (1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

(1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (PubChem CID 10242340) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
PubChem CID10242340
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCOCCC[C@H]1OC(=O)[C@H]2C[C@@H](O)C[C@H]21
InChIInChI=1S/C11H18O4/c1-14-4-2-3-10-8-5-7(12)6-9(8)11(13)15-10/h7-10,12H,2-6H2,1H3/t7-,8+,9-,10+/m0/s1
InChIKeyPGMOUYWHBBBATN-QCLAVDOMSA-N
XLogP0.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The IUPAC name of (1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (CID 10242340) is (1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for (1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The canonical SMILES for (1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is COCCC[C@H]1OC(=O)[C@H]2C[C@@H](O)C[C@H]21.
What is the InChIKey of (1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The InChIKey is PGMOUYWHBBBATN-QCLAVDOMSA-N. The full InChI is InChI=1S/C11H18O4/c1-14-4-2-3-10-8-5-7(12)6-9(8)11(13)15-10/h7-10,12H,2-6H2,1H3/t7-,8+,9-,10+/m0/s1.
What are the key properties of (1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
(1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one has a molecular weight of 214.26 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 10242340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).