5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

C25H42O6 — CID 163027627

IUPAC5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCCC(C)(O)C(=O)OC1C(O)CC2(C)C(CCC(C)CC(=O)O)C(C)=CCC2C1(C)C
InChIInChI=1S/C25H42O6/c1-8-25(7,30)22(29)31-21-18(26)14-24(6)17(11-9-15(2)13-20(27)28)16(3)10-12-19(24)23(21,4)5/h10,15,17-19,21,26,30H,8-9,11-14H2,1-7H3,(H,27,28)
InChIKeyWBIMZYOREAFVMD-UHFFFAOYSA-N
MW438.61 g/mol
LogP4.33
Rot. Bonds8

About 5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 163027627) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is 5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID163027627
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCCC(C)(O)C(=O)OC1C(O)CC2(C)C(CCC(C)CC(=O)O)C(C)=CCC2C1(C)C
InChIInChI=1S/C25H42O6/c1-8-25(7,30)22(29)31-21-18(26)14-24(6)17(11-9-15(2)13-20(27)28)16(3)10-12-19(24)23(21,4)5/h10,15,17-19,21,26,30H,8-9,11-14H2,1-7H3,(H,27,28)
InChIKeyWBIMZYOREAFVMD-UHFFFAOYSA-N
XLogP4.33
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of 5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 163027627) is 5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for 5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for 5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is CCC(C)(O)C(=O)OC1C(O)CC2(C)C(CCC(C)CC(=O)O)C(C)=CCC2C1(C)C.
What is the InChIKey of 5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is WBIMZYOREAFVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O6/c1-8-25(7,30)22(29)31-21-18(26)14-24(6)17(11-9-15(2)13-20(27)28)16(3)10-12-19(24)23(21,4)5/h10,15,17-19,21,26,30H,8-9,11-14H2,1-7H3,(H,27,28).
What are the key properties of 5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 438.61 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-hydroxy-6-(2-hydroxy-2-methylbutanoyl)oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 163027627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).