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

C22H38O5 — CID 18594572

IUPAC7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCCC(=O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H38O5/c1-2-3-6-9-19(23)13-12-18-14-15-22(26-16-17-27-22)20(18)10-7-4-5-8-11-21(24)25/h18,20H,2-17H2,1H3,(H,24,25)/t18-,20+/m0/s1
InChIKeyIQZOYMYYSRBISI-AZUAARDMSA-N
MW382.54 g/mol
LogP5.11
Rot. Bonds14

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

7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (PubChem CID 18594572) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
PubChem CID18594572
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCCC(=O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H38O5/c1-2-3-6-9-19(23)13-12-18-14-15-22(26-16-17-27-22)20(18)10-7-4-5-8-11-21(24)25/h18,20H,2-17H2,1H3,(H,24,25)/t18-,20+/m0/s1
InChIKeyIQZOYMYYSRBISI-AZUAARDMSA-N
XLogP5.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The IUPAC name of 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (CID 18594572) is 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.
What is the SMILES notation for 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The canonical SMILES for 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is CCCCCC(=O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The InChIKey is IQZOYMYYSRBISI-AZUAARDMSA-N. The full InChI is InChI=1S/C22H38O5/c1-2-3-6-9-19(23)13-12-18-14-15-22(26-16-17-27-22)20(18)10-7-4-5-8-11-21(24)25/h18,20H,2-17H2,1H3,(H,24,25)/t18-,20+/m0/s1.
What are the key properties of 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid has a molecular weight of 382.54 g/mol, XLogP of 5.11, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is sourced from PubChem (CID 18594572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).