2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

C14H18O4 — CID 39098425

IUPAC2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)[C@H](CC(=O)O)CCC2
InChIInChI=1S/C14H18O4/c1-17-12-6-9-4-3-5-10(7-14(15)16)11(9)8-13(12)18-2/h6,8,10H,3-5,7H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyJTNABDZGIQGJIL-JTQLQIEISA-N
MW250.29 g/mol
LogP2.60
Rot. Bonds4

About 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (PubChem CID 39098425) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
PubChem CID39098425
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)[C@H](CC(=O)O)CCC2
InChIInChI=1S/C14H18O4/c1-17-12-6-9-4-3-5-10(7-14(15)16)11(9)8-13(12)18-2/h6,8,10H,3-5,7H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyJTNABDZGIQGJIL-JTQLQIEISA-N
XLogP2.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-pyrrolidin-1-ylethanone
CID 25146025
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 25147351
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-piperidin-1-ylethanone
CID 25145905
2-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84639455
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methyl-N-phenylacetamide
CID 110649611
2-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 68629787
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 110647716
2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 69177503
N-benzyl-2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 110648025
2-[2-(cyclooctanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538376
2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 59021811
2-[2-(2-cycloheptylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538401

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (CID 39098425) is 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is COc1cc2c(cc1OC)[C@H](CC(=O)O)CCC2.
What is the InChIKey of 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The InChIKey is JTNABDZGIQGJIL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18O4/c1-17-12-6-9-4-3-5-10(7-14(15)16)11(9)8-13(12)18-2/h6,8,10H,3-5,7H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid has a molecular weight of 250.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 39098425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).