5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid

C22H36O5 — CID 56776285

IUPAC5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid
SMILESCC(=O)OC1C(O)C(C)=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12
InChIInChI=1S/C22H36O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,18-20,26H,7-12H2,1-6H3,(H,24,25)
InChIKeyXFCLFWWTDWKJAH-UHFFFAOYSA-N
MW380.53 g/mol
LogP4.33
Rot. Bonds6

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

5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid (PubChem CID 56776285) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid
PubChem CID56776285
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid
SMILESCC(=O)OC1C(O)C(C)=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12
InChIInChI=1S/C22H36O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,18-20,26H,7-12H2,1-6H3,(H,24,25)
InChIKeyXFCLFWWTDWKJAH-UHFFFAOYSA-N
XLogP4.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid?
The IUPAC name of 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid (CID 56776285) is 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid.
What is the SMILES notation for 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid?
The canonical SMILES for 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid is CC(=O)OC1C(O)C(C)=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12.
What is the InChIKey of 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid?
The InChIKey is XFCLFWWTDWKJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,18-20,26H,7-12H2,1-6H3,(H,24,25).
What are the key properties of 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid?
5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid has a molecular weight of 380.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid is sourced from PubChem (CID 56776285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).