[(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

C26H34O5 — CID 56637207

IUPAC[(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
SMILESCCCCCCC(=O)C=C[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC(=O)c1ccccc1)OCCO3
InChIInChI=1S/C26H34O5/c1-2-3-4-8-11-21(27)12-13-22-23-18-26(29-14-15-30-26)17-20(23)16-24(22)31-25(28)19-9-6-5-7-10-19/h5-7,9-10,12-13,20,22-24H,2-4,8,11,14-18H2,1H3/t20-,22-,23+,24-/m1/s1
InChIKeyCSTUQFCTSCLKFK-CAUSLRQDSA-N
MW426.55 g/mol
LogP5.10
Rot. Bonds9

About [(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

[(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 (PubChem CID 56637207) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID56637207
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name[(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
SMILESCCCCCCC(=O)C=C[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC(=O)c1ccccc1)OCCO3
InChIInChI=1S/C26H34O5/c1-2-3-4-8-11-21(27)12-13-22-23-18-26(29-14-15-30-26)17-20(23)16-24(22)31-25(28)19-9-6-5-7-10-19/h5-7,9-10,12-13,20,22-24H,2-4,8,11,14-18H2,1H3/t20-,22-,23+,24-/m1/s1
InChIKeyCSTUQFCTSCLKFK-CAUSLRQDSA-N
XLogP5.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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CID 92977360
2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
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[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57322896
[(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
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[(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
[4-[(1E)-9-methyl-3-oxodeca-1,8-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20672803
[(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
[(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
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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
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 57252394
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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCC(=O)C=C[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'-(3-oxonon-1-enyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
The InChIKey is CSTUQFCTSCLKFK-CAUSLRQDSA-N. The full InChI is InChI=1S/C26H34O5/c1-2-3-4-8-11-21(27)12-13-22-23-18-26(29-14-15-30-26)17-20(23)16-24(22)31-25(28)19-9-6-5-7-10-19/h5-7,9-10,12-13,20,22-24H,2-4,8,11,14-18H2,1H3/t20-,22-,23+,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 426.55 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 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'-(3-oxonon-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 56637207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).