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

C15H18O3 — CID 57009119

IUPAC(3aR,4R,6aS)-4-(3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC#CCCC(=O)C=C[C@H]1CC[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C15H18O3/c1-2-3-4-5-12(16)8-6-11-7-9-14-13(11)10-15(17)18-14/h6,8,11,13-14H,4-5,7,9-10H2,1H3/t11-,13+,14-/m0/s1
InChIKeyUQRNZKHLNSPWEI-YUTCNCBUSA-N
MW246.31 g/mol
LogP2.26
Rot. Bonds4

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

(3aR,4R,6aS)-4-(3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 57009119) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-(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-(3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID57009119
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3aR,4R,6aS)-4-(3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC#CCCC(=O)C=C[C@H]1CC[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C15H18O3/c1-2-3-4-5-12(16)8-6-11-7-9-14-13(11)10-15(17)18-14/h6,8,11,13-14H,4-5,7,9-10H2,1H3/t11-,13+,14-/m0/s1
InChIKeyUQRNZKHLNSPWEI-YUTCNCBUSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.26
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-(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-(3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 57009119) is (3aR,4R,6aS)-4-(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-(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-(3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC#CCCC(=O)C=C[C@H]1CC[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4R,6aS)-4-(3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is UQRNZKHLNSPWEI-YUTCNCBUSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-3-4-5-12(16)8-6-11-7-9-14-13(11)10-15(17)18-14/h6,8,11,13-14H,4-5,7,9-10H2,1H3/t11-,13+,14-/m0/s1.
What are the key properties of (3aR,4R,6aS)-4-(3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,6aS)-4-(3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.26, 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-(3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57009119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).