[(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C23H27FO5 — CID 57210301

IUPAC[(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@@H]2C(C[C@H](OC(=O)c3ccccc3)[C@H]2C=C[C@@H](O)C2(F)CCCCC2)O1
InChIInChI=1S/C23H27FO5/c24-23(11-5-2-6-12-23)20(25)10-9-16-17-13-21(26)28-19(17)14-18(16)29-22(27)15-7-3-1-4-8-15/h1,3-4,7-10,16-20,25H,2,5-6,11-14H2/t16-,17-,18-,19?,20+/m0/s1
InChIKeyNJPRMGOZVFGJCR-JEAWMAPJSA-N
MW402.46 g/mol
LogP3.75
Rot. Bonds5

About [(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 57210301) has the molecular formula C23H27FO5 and a molecular weight of 402.46 g/mol. Its IUPAC name is [(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID57210301
Molecular FormulaC23H27FO5
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name[(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@@H]2C(C[C@H](OC(=O)c3ccccc3)[C@H]2C=C[C@@H](O)C2(F)CCCCC2)O1
InChIInChI=1S/C23H27FO5/c24-23(11-5-2-6-12-23)20(25)10-9-16-17-13-21(26)28-19(17)14-18(16)29-22(27)15-7-3-1-4-8-15/h1,3-4,7-10,16-20,25H,2,5-6,11-14H2/t16-,17-,18-,19?,20+/m0/s1
InChIKeyNJPRMGOZVFGJCR-JEAWMAPJSA-N
XLogP3.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 57210301) is [(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is O=C1C[C@@H]2C(C[C@H](OC(=O)c3ccccc3)[C@H]2C=C[C@@H](O)C2(F)CCCCC2)O1.
What is the InChIKey of [(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is NJPRMGOZVFGJCR-JEAWMAPJSA-N. The full InChI is InChI=1S/C23H27FO5/c24-23(11-5-2-6-12-23)20(25)10-9-16-17-13-21(26)28-19(17)14-18(16)29-22(27)15-7-3-1-4-8-15/h1,3-4,7-10,16-20,25H,2,5-6,11-14H2/t16-,17-,18-,19?,20+/m0/s1.
What are the key properties of [(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 402.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 57210301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).