(6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C12H14O3 — CID 135056856

IUPAC(6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCC1=C2C(OC=C)OC[C@@H]2CC1=O
InChIInChI=1S/C12H14O3/c1-3-5-9-10(13)6-8-7-15-12(11(8)9)14-4-2/h3-4,8,12H,1-2,5-7H2/t8-,12?/m0/s1
InChIKeyVNVXESMWJUJVDU-KBPLZSHQSA-N
MW206.24 g/mol
LogP1.96
Rot. Bonds4

About (6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

(6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 135056856) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID135056856
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCC1=C2C(OC=C)OC[C@@H]2CC1=O
InChIInChI=1S/C12H14O3/c1-3-5-9-10(13)6-8-7-15-12(11(8)9)14-4-2/h3-4,8,12H,1-2,5-7H2/t8-,12?/m0/s1
InChIKeyVNVXESMWJUJVDU-KBPLZSHQSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 135056856) is (6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is C=CCC1=C2C(OC=C)OC[C@@H]2CC1=O.
What is the InChIKey of (6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is VNVXESMWJUJVDU-KBPLZSHQSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-5-9-10(13)6-8-7-15-12(11(8)9)14-4-2/h3-4,8,12H,1-2,5-7H2/t8-,12?/m0/s1.
What are the key properties of (6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
(6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 206.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 135056856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).