methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate

C24H20O5 — CID 59879641

IUPACmethyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate
SMILESCOC(=O)C1[C@H](c2ccccc2O)c2ccccc2[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20O5/c1-27-24(26)23-21(14-10-11-19-20(12-14)29-13-28-19)15-6-2-3-7-16(15)22(23)17-8-4-5-9-18(17)25/h2-12,21-23,25H,13H2,1H3/t21-,22-,23?/m0/s1
InChIKeyQXHDEKBHNBFKLA-OJSMNCEXSA-N
MW388.42 g/mol
LogP4.19
Rot. Bonds3

About methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate

methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 59879641) has the molecular formula C24H20O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID59879641
Molecular FormulaC24H20O5
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Namemethyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate
SMILESCOC(=O)C1[C@H](c2ccccc2O)c2ccccc2[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20O5/c1-27-24(26)23-21(14-10-11-19-20(12-14)29-13-28-19)15-6-2-3-7-16(15)22(23)17-8-4-5-9-18(17)25/h2-12,21-23,25H,13H2,1H3/t21-,22-,23?/m0/s1
InChIKeyQXHDEKBHNBFKLA-OJSMNCEXSA-N
XLogP4.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 59967873
methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 12971681
disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate
CID 59967878
(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70129776
dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
CID 10804569
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 18427665
dimethyl (10R)-4,6-dioxatetracyclo[7.4.0.03,7.010,13]trideca-1,3(7),8-triene-11,12-dicarboxylate
CID 70986389
3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70232116
methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037809
methyl 3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972961
(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 163476088
methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate
CID 78292346

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate (CID 59879641) is methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate is COC(=O)C1[C@H](c2ccccc2O)c2ccccc2[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is QXHDEKBHNBFKLA-OJSMNCEXSA-N. The full InChI is InChI=1S/C24H20O5/c1-27-24(26)23-21(14-10-11-19-20(12-14)29-13-28-19)15-6-2-3-7-16(15)22(23)17-8-4-5-9-18(17)25/h2-12,21-23,25H,13H2,1H3/t21-,22-,23?/m0/s1.
What are the key properties of methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate?
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 59879641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).