(3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C14H20O3 — CID 102396837

IUPAC(3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCO[C@H]1OC[C@@H]2CC(=O)C(C(C)(C)C)=C21
InChIInChI=1S/C14H20O3/c1-5-6-16-13-11-9(8-17-13)7-10(15)12(11)14(2,3)4/h5,9,13H,1,6-8H2,2-4H3/t9-,13-/m0/s1
InChIKeyVKQYGTQJKPGLID-ZANVPECISA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds3

About (3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

(3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 102396837) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID102396837
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCO[C@H]1OC[C@@H]2CC(=O)C(C(C)(C)C)=C21
InChIInChI=1S/C14H20O3/c1-5-6-16-13-11-9(8-17-13)7-10(15)12(11)14(2,3)4/h5,9,13H,1,6-8H2,2-4H3/t9-,13-/m0/s1
InChIKeyVKQYGTQJKPGLID-ZANVPECISA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one with MolForge

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Related Compounds

(3R,6aS)-3-prop-2-enoxy-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 11459420
(3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one
CID 11745845
(3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one
CID 15091002
(6aS)-2-ethoxy-6a-(3-oxobutyl)-3,6-dihydro-2H-cyclopenta[b]furan-5-one
CID 101767211
(6aR)-3-ethenoxy-4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 135056855
(6aR)-3-ethenoxy-4-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 135056856
(6aR)-3-ethenoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 135057281
(3R,6S,6aS)-3-[(E)-but-2-enoxy]-6-methyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 11403259
3-Prop-2-enoxy-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 60096059
1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one
CID 10932720
(3R,6aS)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 11287814
(3R,6aS)-4-methyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 11435486

Frequently Asked Questions

What is the IUPAC name of (3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 102396837) is (3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is C=CCO[C@H]1OC[C@@H]2CC(=O)C(C(C)(C)C)=C21.
What is the InChIKey of (3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is VKQYGTQJKPGLID-ZANVPECISA-N. The full InChI is InChI=1S/C14H20O3/c1-5-6-16-13-11-9(8-17-13)7-10(15)12(11)14(2,3)4/h5,9,13H,1,6-8H2,2-4H3/t9-,13-/m0/s1.
What are the key properties of (3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
(3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 236.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6aR)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 102396837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).