2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid

C30H42O8 — CID 67730981

IUPAC2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
SMILESCCC(C)(Oc1ccc(C)cc1)C(=O)OC1CC(O)C=C2C=CC(C)C(CCCCC(O)C(O)C(=O)O)C21
InChIInChI=1S/C30H42O8/c1-5-30(4,38-22-14-10-18(2)11-15-22)29(36)37-25-17-21(31)16-20-13-12-19(3)23(26(20)25)8-6-7-9-24(32)27(33)28(34)35/h10-16,19,21,23-27,31-33H,5-9,17H2,1-4H3,(H,34,35)
InChIKeyUDJUKHZWTMUHCL-UHFFFAOYSA-N
MW530.66 g/mol
LogP3.95
Rot. Bonds12

About 2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid

2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid (PubChem CID 67730981) has the molecular formula C30H42O8 and a molecular weight of 530.66 g/mol. Its IUPAC name is 2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
PubChem CID67730981
Molecular FormulaC30H42O8
Molecular Weight530.66 g/mol
Exact Mass530.29
IUPAC Name2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
SMILESCCC(C)(Oc1ccc(C)cc1)C(=O)OC1CC(O)C=C2C=CC(C)C(CCCCC(O)C(O)C(=O)O)C21
InChIInChI=1S/C30H42O8/c1-5-30(4,38-22-14-10-18(2)11-15-22)29(36)37-25-17-21(31)16-20-13-12-19(3)23(26(20)25)8-6-7-9-24(32)27(33)28(34)35/h10-16,19,21,23-27,31-33H,5-9,17H2,1-4H3,(H,34,35)
InChIKeyUDJUKHZWTMUHCL-UHFFFAOYSA-N
XLogP3.95
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-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

Clinofibrate
CID 2787
Naveglitazar
CID 9888484
LT175
CID 11483970
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
CID 11149906
(2r)-3-Phenyl-2-{[2'-(Propan-2-Yl)biphenyl-4-Yl]oxy}propanoic Acid
CID 70680569
(S)-2-Ethoxy-3-{4-[(Z)-3-(4-fluoro-phenyl)-3-phenyl-allyloxy]-phenyl}-propionic acid
CID 44321201
(S)-3-[4-(3,3-Diphenyl-allyloxy)-phenyl]-2-ethoxy-propionic acid
CID 44321440
(S)-3-{4-[3,3-Bis-(4-methoxy-phenyl)-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44321463
(S)-3-[4-(3,3-Di-p-tolyl-allyloxy)-phenyl]-2-ethoxy-propionic acid
CID 44321573
(S)-2-Ethoxy-3-{4-[(E)-3-(4-fluoro-phenyl)-3-phenyl-allyloxy]-phenyl}-propionic acid
CID 44321655
(2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid
CID 44241498
(2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid
CID 44241499

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid?
The IUPAC name of 2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid (CID 67730981) is 2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid.
What is the SMILES notation for 2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid?
The canonical SMILES for 2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid is CCC(C)(Oc1ccc(C)cc1)C(=O)OC1CC(O)C=C2C=CC(C)C(CCCCC(O)C(O)C(=O)O)C21.
What is the InChIKey of 2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid?
The InChIKey is UDJUKHZWTMUHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O8/c1-5-30(4,38-22-14-10-18(2)11-15-22)29(36)37-25-17-21(31)16-20-13-12-19(3)23(26(20)25)8-6-7-9-24(32)27(33)28(34)35/h10-16,19,21,23-27,31-33H,5-9,17H2,1-4H3,(H,34,35).
What are the key properties of 2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid?
2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid has a molecular weight of 530.66 g/mol, XLogP of 3.95, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-7-[6-hydroxy-2-methyl-8-[2-methyl-2-(4-methylphenoxy)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid is sourced from PubChem (CID 67730981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).