(3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C16H25FO4 — CID 54308328

IUPAC(3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(F)[C@H](O)C=C[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C16H25FO4/c1-3-4-7-16(2,17)14(19)6-5-10-11-8-15(20)21-13(11)9-12(10)18/h5-6,10-14,18-19H,3-4,7-9H2,1-2H3/t10-,11-,12-,13+,14+,16?/m0/s1
InChIKeySJCNVESQUFHUFR-WEWFJDAFSA-N
MW300.37 g/mol
LogP2.13
Rot. Bonds6

About (3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 54308328) has the molecular formula C16H25FO4 and a molecular weight of 300.37 g/mol. Its IUPAC name is (3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID54308328
Molecular FormulaC16H25FO4
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name(3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(F)[C@H](O)C=C[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C16H25FO4/c1-3-4-7-16(2,17)14(19)6-5-10-11-8-15(20)21-13(11)9-12(10)18/h5-6,10-14,18-19H,3-4,7-9H2,1-2H3/t10-,11-,12-,13+,14+,16?/m0/s1
InChIKeySJCNVESQUFHUFR-WEWFJDAFSA-N
XLogP2.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

Prostacyclin
CID 5282411
Epoprostenol Sodium
CID 6364626
prostaglandin I2(1-)
CID 24868263
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 5280427
Prostaglandin I3
CID 5283049
sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate
CID 73346869
(5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
CID 5311226
(5Z)-5-[5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 5462154
Isoprostane F2alpha-I
CID 42607309
7-Oxoprostaglandin I2
CID 6438364
prostaglandin I2 methyl ester
CID 6438554
Prostacyclin (not favourable)
CID 114805

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 54308328) is (3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)(F)[C@H](O)C=C[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1O.
What is the InChIKey of (3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is SJCNVESQUFHUFR-WEWFJDAFSA-N. The full InChI is InChI=1S/C16H25FO4/c1-3-4-7-16(2,17)14(19)6-5-10-11-8-15(20)21-13(11)9-12(10)18/h5-6,10-14,18-19H,3-4,7-9H2,1-2H3/t10-,11-,12-,13+,14+,16?/m0/s1.
What are the key properties of (3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 300.37 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6aR)-4-[(3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 54308328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).