(3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C16H20O3 — CID 22813141

IUPAC(3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC#CCC(C)C(=O)/C=C/[C@H]1CC[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C16H20O3/c1-3-4-5-11(2)14(17)8-6-12-7-9-15-13(12)10-16(18)19-15/h6,8,11-13,15H,5,7,9-10H2,1-2H3/b8-6+/t11?,12-,13+,15-/m0/s1
InChIKeyLQINFXFKMOFHPL-UFKHECQKSA-N
MW260.33 g/mol
LogP2.50
Rot. Bonds4

About (3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22813141) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22813141
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC#CCC(C)C(=O)/C=C/[C@H]1CC[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C16H20O3/c1-3-4-5-11(2)14(17)8-6-12-7-9-15-13(12)10-16(18)19-15/h6,8,11-13,15H,5,7,9-10H2,1-2H3/b8-6+/t11?,12-,13+,15-/m0/s1
InChIKeyLQINFXFKMOFHPL-UFKHECQKSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22813141) is (3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC#CCC(C)C(=O)/C=C/[C@H]1CC[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is LQINFXFKMOFHPL-UFKHECQKSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-4-5-11(2)14(17)8-6-12-7-9-15-13(12)10-16(18)19-15/h6,8,11-13,15H,5,7,9-10H2,1-2H3/b8-6+/t11?,12-,13+,15-/m0/s1.
What are the key properties of (3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 260.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22813141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).