2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C13H16O4 — CID 173335440

IUPAC2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESC[C@H]1CCc2c(OCC(=O)O)cccc2[C@H]1O
InChIInChI=1S/C13H16O4/c1-8-5-6-9-10(13(8)16)3-2-4-11(9)17-7-12(14)15/h2-4,8,13,16H,5-7H2,1H3,(H,14,15)/t8-,13-/m0/s1
InChIKeyQCZWUOXUBUPPIT-SDBXPKJASA-N
MW236.27 g/mol
LogP1.77
Rot. Bonds3

About 2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 173335440) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID173335440
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESC[C@H]1CCc2c(OCC(=O)O)cccc2[C@H]1O
InChIInChI=1S/C13H16O4/c1-8-5-6-9-10(13(8)16)3-2-4-11(9)17-7-12(14)15/h2-4,8,13,16H,5-7H2,1H3,(H,14,15)/t8-,13-/m0/s1
InChIKeyQCZWUOXUBUPPIT-SDBXPKJASA-N
XLogP1.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 173335440) is 2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is C[C@H]1CCc2c(OCC(=O)O)cccc2[C@H]1O.
What is the InChIKey of 2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is QCZWUOXUBUPPIT-SDBXPKJASA-N. The full InChI is InChI=1S/C13H16O4/c1-8-5-6-9-10(13(8)16)3-2-4-11(9)17-7-12(14)15/h2-4,8,13,16H,5-7H2,1H3,(H,14,15)/t8-,13-/m0/s1.
What are the key properties of 2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 236.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S,6S)-5-hydroxy-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 173335440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).