7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid

C22H38O6 — CID 54099121

IUPAC7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCOCCCC(C)(O)C=CC1CCC2(OCCO2)C1CCCCCCC(=O)O
InChIInChI=1S/C22H38O6/c1-21(25,12-7-15-26-2)13-10-18-11-14-22(27-16-17-28-22)19(18)8-5-3-4-6-9-20(23)24/h10,13,18-19,25H,3-9,11-12,14-17H2,1-2H3,(H,23,24)
InChIKeyMZHJOINWRXTYPV-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.91
Rot. Bonds13

About 7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid

7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (PubChem CID 54099121) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is 7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.

Molecular Properties

Compound Name7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
PubChem CID54099121
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCOCCCC(C)(O)C=CC1CCC2(OCCO2)C1CCCCCCC(=O)O
InChIInChI=1S/C22H38O6/c1-21(25,12-7-15-26-2)13-10-18-11-14-22(27-16-17-28-22)19(18)8-5-3-4-6-9-20(23)24/h10,13,18-19,25H,3-9,11-12,14-17H2,1-2H3,(H,23,24)
InChIKeyMZHJOINWRXTYPV-UHFFFAOYSA-N
XLogP3.91
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-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

(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
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]cyclopentyl]hept-5-enoic acid
CID 68141218
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]cyclopentyl]hept-5-enoate
CID 90674141
DG(2:0/PGF1alpha/0:0)
CID 157005154
methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10801983
7-[2-hydroxy-5-[(E)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]heptanoic acid
CID 20326969
Methyl trans-7-[2-hydroxy-5-(3-hydroxy-3-methyl-1-octenyl)cyclopentyl]heptanoate
CID 20326993
7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate
CID 20542899
2-[8-[(E)-3-hydroxyoct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
CID 21450495
2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
CID 21450496
2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
CID 21450499
(E)-7-[(7S)-7-cyano-8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
CID 22798421

Frequently Asked Questions

What is the IUPAC name of 7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The IUPAC name of 7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (CID 54099121) is 7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.
What is the SMILES notation for 7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The canonical SMILES for 7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is COCCCC(C)(O)C=CC1CCC2(OCCO2)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The InChIKey is MZHJOINWRXTYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6/c1-21(25,12-7-15-26-2)13-10-18-11-14-22(27-16-17-28-22)19(18)8-5-3-4-6-9-20(23)24/h10,13,18-19,25H,3-9,11-12,14-17H2,1-2H3,(H,23,24).
What are the key properties of 7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid has a molecular weight of 398.54 g/mol, XLogP of 3.91, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(3-hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is sourced from PubChem (CID 54099121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).