methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate

C13H16O3 — CID 155905394

IUPACmethyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](O)C(C)(C)C2
InChIInChI=1S/C13H16O3/c1-13(2)7-9-5-4-8(12(15)16-3)6-10(9)11(13)14/h4-6,11,14H,7H2,1-3H3/t11-/m0/s1
InChIKeyNASBTYIGPQXXFT-NSHDSACASA-N
MW220.27 g/mol
LogP2.09
Rot. Bonds1

About methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate

methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate (PubChem CID 155905394) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate
PubChem CID155905394
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](O)C(C)(C)C2
InChIInChI=1S/C13H16O3/c1-13(2)7-9-5-4-8(12(15)16-3)6-10(9)11(13)14/h4-6,11,14H,7H2,1-3H3/t11-/m0/s1
InChIKeyNASBTYIGPQXXFT-NSHDSACASA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl 3-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505320
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylic acid;hydrochloride
CID 155892328
methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate
CID 125471253
methyl 5-hydroxy-5-methyl-8-propan-2-yl-7,8-dihydro-6H-naphthalene-2-carboxylate
CID 162953914
methyl (2R)-2-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 98007137
methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate
CID 170119909
methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
CID 131598738
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl (3R)-3-(propan-2-ylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 66805276

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate?
The IUPAC name of methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate (CID 155905394) is methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate.
What is the SMILES notation for methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate?
The canonical SMILES for methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate is COC(=O)c1ccc2c(c1)[C@H](O)C(C)(C)C2.
What is the InChIKey of methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate?
The InChIKey is NASBTYIGPQXXFT-NSHDSACASA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2)7-9-5-4-8(12(15)16-3)6-10(9)11(13)14/h4-6,11,14H,7H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate?
methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate is sourced from PubChem (CID 155905394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).