(E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid

C24H37NO5 — CID 22798421

IUPAC(E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
SMILESCCCCCC(C)(O)/C=C/C1C(C/C=C/CCCC(=O)O)C2(C[C@@H]1C#N)OCCO2
InChIInChI=1S/C24H37NO5/c1-3-4-9-13-23(2,28)14-12-20-19(18-25)17-24(29-15-16-30-24)21(20)10-7-5-6-8-11-22(26)27/h5,7,12,14,19-21,28H,3-4,6,8-11,13,15-17H2,1-2H3,(H,26,27)/b7-5+,14-12+/t19-,20?,21?,23?/m1/s1
InChIKeyNXVZYBDRFTYCOO-ILCQDJPKSA-N
MW419.56 g/mol
LogP4.59
Rot. Bonds12

About (E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid

(E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid (PubChem CID 22798421) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is (E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
PubChem CID22798421
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Name(E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
SMILESCCCCCC(C)(O)/C=C/C1C(C/C=C/CCCC(=O)O)C2(C[C@@H]1C#N)OCCO2
InChIInChI=1S/C24H37NO5/c1-3-4-9-13-23(2,28)14-12-20-19(18-25)17-24(29-15-16-30-24)21(20)10-7-5-6-8-11-22(26)27/h5,7,12,14,19-21,28H,3-4,6,8-11,13,15-17H2,1-2H3,(H,26,27)/b7-5+,14-12+/t19-,20?,21?,23?/m1/s1
InChIKeyNXVZYBDRFTYCOO-ILCQDJPKSA-N
XLogP4.59
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid (CID 22798421) is (E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid is CCCCCC(C)(O)/C=C/C1C(C/C=C/CCCC(=O)O)C2(C[C@@H]1C#N)OCCO2.
What is the InChIKey of (E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
The InChIKey is NXVZYBDRFTYCOO-ILCQDJPKSA-N. The full InChI is InChI=1S/C24H37NO5/c1-3-4-9-13-23(2,28)14-12-20-19(18-25)17-24(29-15-16-30-24)21(20)10-7-5-6-8-11-22(26)27/h5,7,12,14,19-21,28H,3-4,6,8-11,13,15-17H2,1-2H3,(H,26,27)/b7-5+,14-12+/t19-,20?,21?,23?/m1/s1.
What are the key properties of (E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
(E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid has a molecular weight of 419.56 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid is sourced from PubChem (CID 22798421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).