1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid

C20H20O8 — CID 15558740

IUPAC1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCOc1cc(C2c3cc(O)c(OC)cc3C(CC(=O)O)C2C(=O)O)ccc1O
InChIInChI=1S/C20H20O8/c1-27-15-5-9(3-4-13(15)21)18-11-6-14(22)16(28-2)7-10(11)12(8-17(23)24)19(18)20(25)26/h3-7,12,18-19,21-22H,8H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyXSMLGRBBXJBHMI-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.52
Rot. Bonds6

About 1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid

1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 15558740) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is 1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID15558740
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCOc1cc(C2c3cc(O)c(OC)cc3C(CC(=O)O)C2C(=O)O)ccc1O
InChIInChI=1S/C20H20O8/c1-27-15-5-9(3-4-13(15)21)18-11-6-14(22)16(28-2)7-10(11)12(8-17(23)24)19(18)20(25)26/h3-7,12,18-19,21-22H,8H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyXSMLGRBBXJBHMI-UHFFFAOYSA-N
XLogP2.52
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid with MolForge

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Related Compounds

2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11429153
4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol
CID 101110679
(6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 11631864
6,7-diethyl-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 78192297
3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid
CID 131832014
N-benzyl-1-[2-[benzyl(ethyl)amino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-ethyl-5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxamide
CID 70118446
methyl 6-methoxy-1-(2-methoxy-2-oxoethyl)-3-(3-methoxy-4-propoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 70118184
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol
CID 145288160
(2S,4S)-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 721363
(9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane
CID 158158807
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid (CID 15558740) is 1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid is COc1cc(C2c3cc(O)c(OC)cc3C(CC(=O)O)C2C(=O)O)ccc1O.
What is the InChIKey of 1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is XSMLGRBBXJBHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O8/c1-27-15-5-9(3-4-13(15)21)18-11-6-14(22)16(28-2)7-10(11)12(8-17(23)24)19(18)20(25)26/h3-7,12,18-19,21-22H,8H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid?
1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 388.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 15558740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).