(3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C17H24F2O3 — CID 67577210

IUPAC(3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC/C=C/C(=O)C(F)(F)C(CC(C)C)[C@@H]1CC[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C17H24F2O3/c1-4-5-15(20)17(18,19)13(8-10(2)3)11-6-7-14-12(11)9-16(21)22-14/h4-5,10-14H,6-9H2,1-3H3/b5-4+/t11-,12-,13?,14+/m1/s1
InChIKeyAXXNIJCGSAVJSJ-JJOFQREBSA-N
MW314.37 g/mol
LogP3.77
Rot. Bonds6

About (3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 67577210) has the molecular formula C17H24F2O3 and a molecular weight of 314.37 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID67577210
Molecular FormulaC17H24F2O3
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC Name(3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC/C=C/C(=O)C(F)(F)C(CC(C)C)[C@@H]1CC[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C17H24F2O3/c1-4-5-15(20)17(18,19)13(8-10(2)3)11-6-7-14-12(11)9-16(21)22-14/h4-5,10-14H,6-9H2,1-3H3/b5-4+/t11-,12-,13?,14+/m1/s1
InChIKeyAXXNIJCGSAVJSJ-JJOFQREBSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 67577210) is (3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C/C=C/C(=O)C(F)(F)C(CC(C)C)[C@@H]1CC[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is AXXNIJCGSAVJSJ-JJOFQREBSA-N. The full InChI is InChI=1S/C17H24F2O3/c1-4-5-15(20)17(18,19)13(8-10(2)3)11-6-7-14-12(11)9-16(21)22-14/h4-5,10-14H,6-9H2,1-3H3/b5-4+/t11-,12-,13?,14+/m1/s1.
What are the key properties of (3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,6aS)-4-[(E)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 314.37 g/mol, XLogP of 3.77, 6 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)-5,5-difluoro-2-methyl-6-oxonon-7-en-4-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 67577210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).