7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid

C25H40O6 — CID 67792756

IUPAC7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid
SMILESCCCC(C)(C)C(=O)OC1CCC=C2C=CC(C)C(CCCCC(O)C(O)C(=O)O)C21
InChIInChI=1S/C25H40O6/c1-5-15-25(3,4)24(30)31-20-12-8-9-17-14-13-16(2)18(21(17)20)10-6-7-11-19(26)22(27)23(28)29/h9,13-14,16,18-22,26-27H,5-8,10-12,15H2,1-4H3,(H,28,29)
InChIKeyKQFJAJREKAIKQC-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.25
Rot. Bonds11

About 7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid

7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid (PubChem CID 67792756) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is 7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid
PubChem CID67792756
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid
SMILESCCCC(C)(C)C(=O)OC1CCC=C2C=CC(C)C(CCCCC(O)C(O)C(=O)O)C21
InChIInChI=1S/C25H40O6/c1-5-15-25(3,4)24(30)31-20-12-8-9-17-14-13-16(2)18(21(17)20)10-6-7-11-19(26)22(27)23(28)29/h9,13-14,16,18-22,26-27H,5-8,10-12,15H2,1-4H3,(H,28,29)
InChIKeyKQFJAJREKAIKQC-UHFFFAOYSA-N
XLogP4.25
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid?
The IUPAC name of 7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid (CID 67792756) is 7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid?
The canonical SMILES for 7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid is CCCC(C)(C)C(=O)OC1CCC=C2C=CC(C)C(CCCCC(O)C(O)C(=O)O)C21.
What is the InChIKey of 7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid?
The InChIKey is KQFJAJREKAIKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O6/c1-5-15-25(3,4)24(30)31-20-12-8-9-17-14-13-16(2)18(21(17)20)10-6-7-11-19(26)22(27)23(28)29/h9,13-14,16,18-22,26-27H,5-8,10-12,15H2,1-4H3,(H,28,29).
What are the key properties of 7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid?
7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid has a molecular weight of 436.59 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(2,2-dimethylpentanoyloxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid is sourced from PubChem (CID 67792756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).