5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate

C21H22O6 — CID 161190544

IUPAC5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate
SMILESCOC(=O)C1CCc2cc(O)ccc21.O=C(O)C1CCc2cc(O)ccc21
InChIInChI=1S/C11H12O3.C10H10O3/c1-14-11(13)10-4-2-7-6-8(12)3-5-9(7)10;11-7-2-4-8-6(5-7)1-3-9(8)10(12)13/h3,5-6,10,12H,2,4H2,1H3;2,4-5,9,11H,1,3H2,(H,12,13)
InChIKeyUTQVHAMCVBLWIM-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.10
Rot. Bonds2

About 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate

5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate (PubChem CID 161190544) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate.

Molecular Properties

Compound Name5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate
PubChem CID161190544
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate
SMILESCOC(=O)C1CCc2cc(O)ccc21.O=C(O)C1CCc2cc(O)ccc21
InChIInChI=1S/C11H12O3.C10H10O3/c1-14-11(13)10-4-2-7-6-8(12)3-5-9(7)10;11-7-2-4-8-6(5-7)1-3-9(8)10(12)13/h3,5-6,10,12H,2,4H2,1H3;2,4-5,9,11H,1,3H2,(H,12,13)
InChIKeyUTQVHAMCVBLWIM-UHFFFAOYSA-N
XLogP3.10
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1H-indene-1-carboxylic acid;methanol;methoxymethane;methyl 2,3-dihydro-1H-indene-1-carboxylate
CID 158912693
6-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 71463972
5,6-dichloro-2,3-dihydro-1H-indene-1-carboxylic acid
CID 22902102
methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590848
methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 58621961
methyl 2-(5-hydroxy-2,3-dihydro-1H-inden-1-yl)propanoate
CID 23529442
1-(methoxyamino)-2,3-dihydro-1H-inden-5-ol
CID 103847278
4-(6-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)oxybenzoic acid
CID 56622794
methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
CID 145043184
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526
cadmium;bis(2,3-dihydro-1H-indene-1-carboxylic acid)
CID 162540344
ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 18391522

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate?
The IUPAC name of 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate (CID 161190544) is 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate.
What is the SMILES notation for 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate?
The canonical SMILES for 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate is COC(=O)C1CCc2cc(O)ccc21.O=C(O)C1CCc2cc(O)ccc21.
What is the InChIKey of 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate?
The InChIKey is UTQVHAMCVBLWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C10H10O3/c1-14-11(13)10-4-2-7-6-8(12)3-5-9(7)10;11-7-2-4-8-6(5-7)1-3-9(8)10(12)13/h3,5-6,10,12H,2,4H2,1H3;2,4-5,9,11H,1,3H2,(H,12,13).
What are the key properties of 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate?
5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 3.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate is sourced from PubChem (CID 161190544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).