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

C22H36O6 — CID 90678569

IUPAC(Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC2(OCCO2)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H36O6/c1-2-3-6-9-17(23)12-13-18-19(10-7-4-5-8-11-21(25)26)22(16-20(18)24)27-14-15-28-22/h4,7,12-13,17-20,23-24H,2-3,5-6,8-11,14-16H2,1H3,(H,25,26)/b7-4-,13-12+/t17-,18+,19+,20+/m0/s1
InChIKeyFIVWGSPFTAEYLL-HQJRPSFQSA-N
MW396.52 g/mol
LogP3.43
Rot. Bonds12

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

(Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid (PubChem CID 90678569) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is (Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
PubChem CID90678569
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name(Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC2(OCCO2)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H36O6/c1-2-3-6-9-17(23)12-13-18-19(10-7-4-5-8-11-21(25)26)22(16-20(18)24)27-14-15-28-22/h4,7,12-13,17-20,23-24H,2-3,5-6,8-11,14-16H2,1H3,(H,25,26)/b7-4-,13-12+/t17-,18+,19+,20+/m0/s1
InChIKeyFIVWGSPFTAEYLL-HQJRPSFQSA-N
XLogP3.43
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid (CID 90678569) is (Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC2(OCCO2)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
The InChIKey is FIVWGSPFTAEYLL-HQJRPSFQSA-N. The full InChI is InChI=1S/C22H36O6/c1-2-3-6-9-17(23)12-13-18-19(10-7-4-5-8-11-21(25)26)22(16-20(18)24)27-14-15-28-22/h4,7,12-13,17-20,23-24H,2-3,5-6,8-11,14-16H2,1H3,(H,25,26)/b7-4-,13-12+/t17-,18+,19+,20+/m0/s1.
What are the key properties of (Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
(Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid has a molecular weight of 396.52 g/mol, XLogP of 3.43, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(7R,8R,9R)-7-hydroxy-8-[(E,3S)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid is sourced from PubChem (CID 90678569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).