[(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate

C25H33FO5 — CID 70430711

IUPAC[(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
SMILESCCCCC(F)C/C=C(/O)[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC(=O)c1ccccc1)OCCO3
InChIInChI=1S/C25H33FO5/c1-2-3-9-19(26)10-11-21(27)23-20-16-25(29-12-13-30-25)15-18(20)14-22(23)31-24(28)17-7-5-4-6-8-17/h4-8,11,18-20,22-23,27H,2-3,9-10,12-16H2,1H3/b21-11+/t18-,19?,20+,22-,23+/m1/s1
InChIKeyUQIJQXDEGHYCOU-ZQJAELTRSA-N
MW432.53 g/mol
LogP5.36
Rot. Bonds8

About [(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate

[(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate (PubChem CID 70430711) has the molecular formula C25H33FO5 and a molecular weight of 432.53 g/mol. Its IUPAC name is [(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate.

Molecular Properties

Compound Name[(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
PubChem CID70430711
Molecular FormulaC25H33FO5
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name[(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
SMILESCCCCC(F)C/C=C(/O)[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC(=O)c1ccccc1)OCCO3
InChIInChI=1S/C25H33FO5/c1-2-3-9-19(26)10-11-21(27)23-20-16-25(29-12-13-30-25)15-18(20)14-22(23)31-24(28)17-7-5-4-6-8-17/h4-8,11,18-20,22-23,27H,2-3,9-10,12-16H2,1H3/b21-11+/t18-,19?,20+,22-,23+/m1/s1
InChIKeyUQIJQXDEGHYCOU-ZQJAELTRSA-N
XLogP5.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate with MolForge

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Related Compounds

[(1'R,2'R,3'aR,6'aS)-1'-(3-oxonon-1-enyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
CID 56637207
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid
CID 70619912
[(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
CID 56621150
[(1'S,2'R,6'aS)-1'-[(Z,3S,4S)-2-bromo-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
CID 90437914
[(3aR,4R)-4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59941496
[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 56618537
[1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
CID 123898892
[(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 88699255
[(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 90896094
[4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20672798
3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid
CID 71232384
(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate
CID 174181590

Frequently Asked Questions

What is the IUPAC name of [(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
The IUPAC name of [(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate (CID 70430711) is [(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate.
What is the SMILES notation for [(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
The canonical SMILES for [(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate is CCCCC(F)C/C=C(/O)[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC(=O)c1ccccc1)OCCO3.
What is the InChIKey of [(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
The InChIKey is UQIJQXDEGHYCOU-ZQJAELTRSA-N. The full InChI is InChI=1S/C25H33FO5/c1-2-3-9-19(26)10-11-21(27)23-20-16-25(29-12-13-30-25)15-18(20)14-22(23)31-24(28)17-7-5-4-6-8-17/h4-8,11,18-20,22-23,27H,2-3,9-10,12-16H2,1H3/b21-11+/t18-,19?,20+,22-,23+/m1/s1.
What are the key properties of [(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
[(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate has a molecular weight of 432.53 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate is sourced from PubChem (CID 70430711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).