(3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C10H12O3 — CID 102396834

IUPAC(3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCO[C@H]1OC[C@@H]2CC(=O)C=C21
InChIInChI=1S/C10H12O3/c1-2-3-12-10-9-5-8(11)4-7(9)6-13-10/h2,5,7,10H,1,3-4,6H2/t7-,10-/m0/s1
InChIKeyKFYGVXLIVNJRTQ-XVKPBYJWSA-N
MW180.20 g/mol
LogP1.06
Rot. Bonds3

About (3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

(3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 102396834) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID102396834
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCO[C@H]1OC[C@@H]2CC(=O)C=C21
InChIInChI=1S/C10H12O3/c1-2-3-12-10-9-5-8(11)4-7(9)6-13-10/h2,5,7,10H,1,3-4,6H2/t7-,10-/m0/s1
InChIKeyKFYGVXLIVNJRTQ-XVKPBYJWSA-N
XLogP1.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.06
H-Bond Donors ≤ 50
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 (3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 102396834) is (3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is C=CCO[C@H]1OC[C@@H]2CC(=O)C=C21.
What is the InChIKey of (3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is KFYGVXLIVNJRTQ-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-3-12-10-9-5-8(11)4-7(9)6-13-10/h2,5,7,10H,1,3-4,6H2/t7-,10-/m0/s1.
What are the key properties of (3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
(3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 180.20 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6aR)-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 102396834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).