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

C22H40O5 — CID 18594577

IUPAC7-[(8S,9R)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCC[C@H](O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H40O5/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/h18-20,23H,2-17H2,1H3,(H,24,25)/t18-,19-,20+/m0/s1
InChIKeyZCVSZVKVYOGQOI-SLFFLAALSA-N
MW384.56 g/mol
LogP4.90
Rot. Bonds14

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

7-[(8S,9R)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (PubChem CID 18594577) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is 7-[(8S,9R)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(8S,9R)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
PubChem CID18594577
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name7-[(8S,9R)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCC[C@H](O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H40O5/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/h18-20,23H,2-17H2,1H3,(H,24,25)/t18-,19-,20+/m0/s1
InChIKeyZCVSZVKVYOGQOI-SLFFLAALSA-N
XLogP4.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.90
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-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The IUPAC name of 7-[(8S,9R)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (CID 18594577) is 7-[(8S,9R)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.
What is the SMILES notation for 7-[(8S,9R)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The canonical SMILES for 7-[(8S,9R)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is CCCCC[C@H](O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(8S,9R)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The InChIKey is ZCVSZVKVYOGQOI-SLFFLAALSA-N. The full InChI is InChI=1S/C22H40O5/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/h18-20,23H,2-17H2,1H3,(H,24,25)/t18-,19-,20+/m0/s1.
What are the key properties of 7-[(8S,9R)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
7-[(8S,9R)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid has a molecular weight of 384.56 g/mol, XLogP of 4.90, 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-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is sourced from PubChem (CID 18594577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).