(3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

C17H24O3 — CID 177420243

IUPAC(3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=CCC[C@H]1C(=O)O[C@H]2[C@@H]1[C@H](C(=O)C(=C)C)CC2(C)C
InChIInChI=1S/C17H24O3/c1-6-7-8-11-13-12(14(18)10(2)3)9-17(4,5)15(13)20-16(11)19/h6,11-13,15H,1-2,7-9H2,3-5H3/t11-,12-,13+,15+/m1/s1
InChIKeyLTFHYZBDUQFSRB-CXTNEJHOSA-N
MW276.38 g/mol
LogP3.30
Rot. Bonds5

About (3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

(3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 177420243) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID177420243
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=CCC[C@H]1C(=O)O[C@H]2[C@@H]1[C@H](C(=O)C(=C)C)CC2(C)C
InChIInChI=1S/C17H24O3/c1-6-7-8-11-13-12(14(18)10(2)3)9-17(4,5)15(13)20-16(11)19/h6,11-13,15H,1-2,7-9H2,3-5H3/t11-,12-,13+,15+/m1/s1
InChIKeyLTFHYZBDUQFSRB-CXTNEJHOSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 177420243) is (3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is C=CCC[C@H]1C(=O)O[C@H]2[C@@H]1[C@H](C(=O)C(=C)C)CC2(C)C.
What is the InChIKey of (3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is LTFHYZBDUQFSRB-CXTNEJHOSA-N. The full InChI is InChI=1S/C17H24O3/c1-6-7-8-11-13-12(14(18)10(2)3)9-17(4,5)15(13)20-16(11)19/h6,11-13,15H,1-2,7-9H2,3-5H3/t11-,12-,13+,15+/m1/s1.
What are the key properties of (3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 276.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 177420243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).