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

C23H42O5 — CID 18594570

IUPAC7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCCC(C)(O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C23H42O5/c1-3-4-9-14-22(2,26)15-12-19-13-16-23(27-17-18-28-23)20(19)10-7-5-6-8-11-21(24)25/h19-20,26H,3-18H2,1-2H3,(H,24,25)/t19-,20+,22?/m0/s1
InChIKeyFYKBZQXZGYBYSN-RJKSWSIASA-N
MW398.58 g/mol
LogP5.29
Rot. Bonds14

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

7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (PubChem CID 18594570) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
PubChem CID18594570
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCCC(C)(O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C23H42O5/c1-3-4-9-14-22(2,26)15-12-19-13-16-23(27-17-18-28-23)20(19)10-7-5-6-8-11-21(24)25/h19-20,26H,3-18H2,1-2H3,(H,24,25)/t19-,20+,22?/m0/s1
InChIKeyFYKBZQXZGYBYSN-RJKSWSIASA-N
XLogP5.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
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-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The IUPAC name of 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (CID 18594570) is 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.
What is the SMILES notation for 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The canonical SMILES for 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is CCCCCC(C)(O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The InChIKey is FYKBZQXZGYBYSN-RJKSWSIASA-N. The full InChI is InChI=1S/C23H42O5/c1-3-4-9-14-22(2,26)15-12-19-13-16-23(27-17-18-28-23)20(19)10-7-5-6-8-11-21(24)25/h19-20,26H,3-18H2,1-2H3,(H,24,25)/t19-,20+,22?/m0/s1.
What are the key properties of 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid has a molecular weight of 398.58 g/mol, XLogP of 5.29, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is sourced from PubChem (CID 18594570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).