7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid

C23H37NO5 — CID 22792207

IUPAC7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCCC(=O)CC[C@@H]1[C@@H](C#N)CC2(OCCO2)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C23H37NO5/c1-2-3-6-9-19(25)12-13-20-18(17-24)16-23(28-14-15-29-23)21(20)10-7-4-5-8-11-22(26)27/h18,20-21H,2-16H2,1H3,(H,26,27)/t18-,20-,21+/m1/s1
InChIKeyDZEUXCPVJSKKLG-NRSPTQNISA-N
MW407.55 g/mol
LogP4.86
Rot. Bonds14

About 7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid

7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (PubChem CID 22792207) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is 7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
PubChem CID22792207
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Name7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCCC(=O)CC[C@@H]1[C@@H](C#N)CC2(OCCO2)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C23H37NO5/c1-2-3-6-9-19(25)12-13-20-18(17-24)16-23(28-14-15-29-23)21(20)10-7-4-5-8-11-22(26)27/h18,20-21H,2-16H2,1H3,(H,26,27)/t18-,20-,21+/m1/s1
InChIKeyDZEUXCPVJSKKLG-NRSPTQNISA-N
XLogP4.86
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
CID 70610727
7-oxopentadecanoic acid
CID 14454467
12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid
CID 123235392
1-(1,4-dioxaspiro[4.4]nonan-9-yl)octan-3-one
CID 152746966
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
alumane;tridecanoic acid
CID 174847518
octadecanoic acid;hydrate
CID 86588300
7-[(1R,2R,3S,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid
CID 35022329
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
hexanoic acid;oxirane
CID 159231946
8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495
CID 6328046
CID 6328046

Frequently Asked Questions

What is the IUPAC name of 7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The IUPAC name of 7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (CID 22792207) is 7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.
What is the SMILES notation for 7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The canonical SMILES for 7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is CCCCCC(=O)CC[C@@H]1[C@@H](C#N)CC2(OCCO2)[C@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The InChIKey is DZEUXCPVJSKKLG-NRSPTQNISA-N. The full InChI is InChI=1S/C23H37NO5/c1-2-3-6-9-19(25)12-13-20-18(17-24)16-23(28-14-15-29-23)21(20)10-7-4-5-8-11-22(26)27/h18,20-21H,2-16H2,1H3,(H,26,27)/t18-,20-,21+/m1/s1.
What are the key properties of 7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid has a molecular weight of 407.55 g/mol, XLogP of 4.86, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is sourced from PubChem (CID 22792207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).