methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate

C13H14O4 — CID 101088554

IUPACmethyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1O)OC(C)(C)C=C2
InChIInChI=1S/C13H14O4/c1-13(2)5-4-8-6-9(12(15)16-3)10(14)7-11(8)17-13/h4-7,14H,1-3H3
InChIKeyXDLCFPRXKHESAH-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.36
Rot. Bonds1

About methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate

methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate (PubChem CID 101088554) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate
PubChem CID101088554
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1O)OC(C)(C)C=C2
InChIInChI=1S/C13H14O4/c1-13(2)5-4-8-6-9(12(15)16-3)10(14)7-11(8)17-13/h4-7,14H,1-3H3
InChIKeyXDLCFPRXKHESAH-UHFFFAOYSA-N
XLogP2.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 15293188
methyl 7-hydroxy-5-methoxy-2,2-dimethylchromene-6-carboxylate
CID 166070185
N-(diaminomethylidene)-2,2,7-trimethylchromene-6-carboxamide
CID 146032606
(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate
CID 89257218
6-(1-anilinoethyl)-2,2-dimethylchromen-7-ol
CID 86576983
methyl 6'-methylspiro[azetidine-3,2'-chromene]-7'-carboxylate
CID 169103676
methyl 8-hydroxy-3,3-dimethyl-7H-pyrano[2,3-c]carbazole-10-carboxylate
CID 71623859
1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 85300645
methyl 3,3-dimethyl-7H-pyrano[2,3-c]carbazole-10-carboxylate
CID 51039827
7-methoxy-2,2-dimethyl-6-propan-2-yloxychromene
CID 15390937
1-(7-hydroxy-2,2,5-trimethylchromen-6-yl)ethanone
CID 13462851
[(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate
CID 163186665

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate?
The IUPAC name of methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate (CID 101088554) is methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate?
The canonical SMILES for methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate is COC(=O)c1cc2c(cc1O)OC(C)(C)C=C2.
What is the InChIKey of methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate?
The InChIKey is XDLCFPRXKHESAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-13(2)5-4-8-6-9(12(15)16-3)10(14)7-11(8)17-13/h4-7,14H,1-3H3.
What are the key properties of methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate?
methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate is sourced from PubChem (CID 101088554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).