(3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one

C16H25FO3 — CID 70594906

IUPAC(3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@H](F)CC=C(O)[C@@]12CCC[C@@]1(C)OC(=O)C2
InChIInChI=1S/C16H25FO3/c1-3-4-6-12(17)7-8-13(18)16-10-5-9-15(16,2)20-14(19)11-16/h8,12,18H,3-7,9-11H2,1-2H3/t12-,15-,16+/m1/s1
InChIKeyFSVXJQWWOONXTC-WQVCFCJDSA-N
MW284.37 g/mol
LogP4.22
Rot. Bonds6

About (3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one

(3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 70594906) has the molecular formula C16H25FO3 and a molecular weight of 284.37 g/mol. Its IUPAC name is (3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
PubChem CID70594906
Molecular FormulaC16H25FO3
Molecular Weight284.37 g/mol
Exact Mass284.18
IUPAC Name(3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@H](F)CC=C(O)[C@@]12CCC[C@@]1(C)OC(=O)C2
InChIInChI=1S/C16H25FO3/c1-3-4-6-12(17)7-8-13(18)16-10-5-9-15(16,2)20-14(19)11-16/h8,12,18H,3-7,9-11H2,1-2H3/t12-,15-,16+/m1/s1
InChIKeyFSVXJQWWOONXTC-WQVCFCJDSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (CID 70594906) is (3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is CCCC[C@@H](F)CC=C(O)[C@@]12CCC[C@@]1(C)OC(=O)C2.
What is the InChIKey of (3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is FSVXJQWWOONXTC-WQVCFCJDSA-N. The full InChI is InChI=1S/C16H25FO3/c1-3-4-6-12(17)7-8-13(18)16-10-5-9-15(16,2)20-14(19)11-16/h8,12,18H,3-7,9-11H2,1-2H3/t12-,15-,16+/m1/s1.
What are the key properties of (3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
(3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 284.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-[(4R)-4-fluoro-1-hydroxyoct-1-enyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70594906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).