5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid

C24H38O6 — CID 58819836

IUPAC5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid
SMILESCCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(C)CC(=O)O)C21
InChIInChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-13-19(26)12-17-7-6-16(4)20(23(17)21)9-8-18(25)10-14(2)11-22(27)28/h6-7,12,14-16,18-21,23,25-26H,5,8-11,13H2,1-4H3,(H,27,28)
InChIKeyZPIAARVHRONGMP-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.72
Rot. Bonds10

About 5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid

5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid (PubChem CID 58819836) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is 5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid.

Molecular Properties

Compound Name5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid
PubChem CID58819836
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid
SMILESCCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(C)CC(=O)O)C21
InChIInChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-13-19(26)12-17-7-6-16(4)20(23(17)21)9-8-18(25)10-14(2)11-22(27)28/h6-7,12,14-16,18-21,23,25-26H,5,8-11,13H2,1-4H3,(H,27,28)
InChIKeyZPIAARVHRONGMP-UHFFFAOYSA-N
XLogP3.72
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid?
The IUPAC name of 5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid (CID 58819836) is 5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid.
What is the SMILES notation for 5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid?
The canonical SMILES for 5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid is CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(C)CC(=O)O)C21.
What is the InChIKey of 5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid?
The InChIKey is ZPIAARVHRONGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-13-19(26)12-17-7-6-16(4)20(23(17)21)9-8-18(25)10-14(2)11-22(27)28/h6-7,12,14-16,18-21,23,25-26H,5,8-11,13H2,1-4H3,(H,27,28).
What are the key properties of 5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid?
5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid has a molecular weight of 422.56 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid is sourced from PubChem (CID 58819836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).