(3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

C12H18O3 — CID 131849276

IUPAC(3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCC(C)=CC[C@H]1C[C@@H]2COC(=O)[C@H]2[C@@H]1O
InChIInChI=1S/C12H18O3/c1-7(2)3-4-8-5-9-6-15-12(14)10(9)11(8)13/h3,8-11,13H,4-6H2,1-2H3/t8-,9+,10+,11+/m0/s1
InChIKeySCJICIQXRZEFQL-LNFKQOIKSA-N
MW210.27 g/mol
LogP1.51
Rot. Bonds2

About (3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

(3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (PubChem CID 131849276) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
PubChem CID131849276
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCC(C)=CC[C@H]1C[C@@H]2COC(=O)[C@H]2[C@@H]1O
InChIInChI=1S/C12H18O3/c1-7(2)3-4-8-5-9-6-15-12(14)10(9)11(8)13/h3,8-11,13H,4-6H2,1-2H3/t8-,9+,10+,11+/m0/s1
InChIKeySCJICIQXRZEFQL-LNFKQOIKSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The IUPAC name of (3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (CID 131849276) is (3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for (3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The canonical SMILES for (3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is CC(C)=CC[C@H]1C[C@@H]2COC(=O)[C@H]2[C@@H]1O.
What is the InChIKey of (3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The InChIKey is SCJICIQXRZEFQL-LNFKQOIKSA-N. The full InChI is InChI=1S/C12H18O3/c1-7(2)3-4-8-5-9-6-15-12(14)10(9)11(8)13/h3,8-11,13H,4-6H2,1-2H3/t8-,9+,10+,11+/m0/s1.
What are the key properties of (3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
(3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one has a molecular weight of 210.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,6aS)-4-hydroxy-5-(3-methylbut-2-enyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 131849276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).