methyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate

C14H18O4 — CID 117378924

IUPACmethyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate
SMILESCOC(=O)C(O)c1cc2c(cc1O)CCCCC2
InChIInChI=1S/C14H18O4/c1-18-14(17)13(16)11-7-9-5-3-2-4-6-10(9)8-12(11)15/h7-8,13,15-16H,2-6H2,1H3
InChIKeyZBOKGLYRYLDHCQ-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.87
Rot. Bonds2

About methyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate

methyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate (PubChem CID 117378924) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate
PubChem CID117378924
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate
SMILESCOC(=O)C(O)c1cc2c(cc1O)CCCCC2
InChIInChI=1S/C14H18O4/c1-18-14(17)13(16)11-7-9-5-3-2-4-6-10(9)8-12(11)15/h7-8,13,15-16H,2-6H2,1H3
InChIKeyZBOKGLYRYLDHCQ-UHFFFAOYSA-N
XLogP1.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-chloro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
CID 117429650
methyl 2-hydroxy-2-(2-hydroxy-4,5-dimethylphenyl)acetate
CID 117300142
methyl 2-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
CID 117449915
methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate
CID 117458807
methyl 4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methoxybenzoate
CID 117428591
methyl 2-[5-(fluoromethyl)-2-hydroxyphenyl]-2-hydroxyacetate
CID 117305027
methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
CID 159670756
methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117443512
methyl 2-(2,5-dimethylthiophen-3-yl)-2-hydroxyacetate
CID 62214666
methyl 2-hydroxy-2-(2-hydroxy-5-morpholin-4-ylphenyl)acetate
CID 117421323
methyl 2-(2-fluoro-5-hydroxyphenyl)-2-hydroxyacetate
CID 117289036
methyl 2-(2-chloro-5-hydroxyphenyl)-2-hydroxyacetate
CID 117308533

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate?
The IUPAC name of methyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate (CID 117378924) is methyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate.
What is the SMILES notation for methyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate?
The canonical SMILES for methyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate is COC(=O)C(O)c1cc2c(cc1O)CCCCC2.
What is the InChIKey of methyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate?
The InChIKey is ZBOKGLYRYLDHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-18-14(17)13(16)11-7-9-5-3-2-4-6-10(9)8-12(11)15/h7-8,13,15-16H,2-6H2,1H3.
What are the key properties of methyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate?
methyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate has a molecular weight of 250.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate is sourced from PubChem (CID 117378924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).