(6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C10H12O3 — CID 135056855

IUPAC(6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=COC1OC[C@@H]2CC(=O)C(C)=C12
InChIInChI=1S/C10H12O3/c1-3-12-10-9-6(2)8(11)4-7(9)5-13-10/h3,7,10H,1,4-5H2,2H3/t7-,10?/m0/s1
InChIKeyPSJZKABSZCDQCE-BYDSUWOYSA-N
MW180.20 g/mol
LogP1.41
Rot. Bonds2

About (6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

(6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 135056855) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID135056855
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=COC1OC[C@@H]2CC(=O)C(C)=C12
InChIInChI=1S/C10H12O3/c1-3-12-10-9-6(2)8(11)4-7(9)5-13-10/h3,7,10H,1,4-5H2,2H3/t7-,10?/m0/s1
InChIKeyPSJZKABSZCDQCE-BYDSUWOYSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 135056855) is (6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is C=COC1OC[C@@H]2CC(=O)C(C)=C12.
What is the InChIKey of (6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is PSJZKABSZCDQCE-BYDSUWOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-3-12-10-9-6(2)8(11)4-7(9)5-13-10/h3,7,10H,1,4-5H2,2H3/t7-,10?/m0/s1.
What are the key properties of (6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
(6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 180.20 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 135056855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).