4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid

C23H34O5 — CID 70372755

IUPAC4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
InChIInChI=1S/C23H34O5/c1-14(11-21(25)26)10-17-5-3-4-16-7-6-15(2)20(23(16)17)9-8-19-12-18(24)13-22(27)28-19/h4,6-7,14-15,17-20,23-24H,3,5,8-13H2,1-2H3,(H,25,26)
InChIKeyKVAJABVNRLXCIR-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.11
Rot. Bonds7

About 4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid

4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid (PubChem CID 70372755) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid
PubChem CID70372755
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
InChIInChI=1S/C23H34O5/c1-14(11-21(25)26)10-17-5-3-4-16-7-6-15(2)20(23(16)17)9-8-19-12-18(24)13-22(27)28-19/h4,6-7,14-15,17-20,23-24H,3,5,8-13H2,1-2H3,(H,25,26)
InChIKeyKVAJABVNRLXCIR-UHFFFAOYSA-N
XLogP4.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid (CID 70372755) is 4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid is CC(CC(=O)O)CC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21.
What is the InChIKey of 4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid?
The InChIKey is KVAJABVNRLXCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-14(11-21(25)26)10-17-5-3-4-16-7-6-15(2)20(23(16)17)9-8-19-12-18(24)13-22(27)28-19/h4,6-7,14-15,17-20,23-24H,3,5,8-13H2,1-2H3,(H,25,26).
What are the key properties of 4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid?
4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid has a molecular weight of 390.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 70372755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).