2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid

C18H28O5 — CID 70688825

IUPAC2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid
SMILESCOCOC[C@@]12C=C[C@@H](C(C)(C)C(=O)O)C[C@@H]1C=C(C)C[C@@H]2O
InChIInChI=1S/C18H28O5/c1-12-7-14-9-13(17(2,3)16(20)21)5-6-18(14,15(19)8-12)10-23-11-22-4/h5-7,13-15,19H,8-11H2,1-4H3,(H,20,21)/t13-,14+,15+,18+/m1/s1
InChIKeyONAHXOAQOPJNJM-LLDVTBCESA-N
MW324.42 g/mol
LogP2.61
Rot. Bonds6

About 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid

2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid (PubChem CID 70688825) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid
PubChem CID70688825
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid
SMILESCOCOC[C@@]12C=C[C@@H](C(C)(C)C(=O)O)C[C@@H]1C=C(C)C[C@@H]2O
InChIInChI=1S/C18H28O5/c1-12-7-14-9-13(17(2,3)16(20)21)5-6-18(14,15(19)8-12)10-23-11-22-4/h5-7,13-15,19H,8-11H2,1-4H3,(H,20,21)/t13-,14+,15+,18+/m1/s1
InChIKeyONAHXOAQOPJNJM-LLDVTBCESA-N
XLogP2.61
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid (CID 70688825) is 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid is COCOC[C@@]12C=C[C@@H](C(C)(C)C(=O)O)C[C@@H]1C=C(C)C[C@@H]2O.
What is the InChIKey of 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid?
The InChIKey is ONAHXOAQOPJNJM-LLDVTBCESA-N. The full InChI is InChI=1S/C18H28O5/c1-12-7-14-9-13(17(2,3)16(20)21)5-6-18(14,15(19)8-12)10-23-11-22-4/h5-7,13-15,19H,8-11H2,1-4H3,(H,20,21)/t13-,14+,15+,18+/m1/s1.
What are the key properties of 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid?
2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid has a molecular weight of 324.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(methoxymethoxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 70688825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).