sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate

C34H33NaO6 — CID 66725675

IUPACsodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
SMILESCc1cc(OC[C@@H](O)CO)cc(C)c1-c1cccc(COc2ccc3c(c2)-c2ccccc2C3CC(=O)[O-])c1C.[Na+]
InChIInChI=1S/C34H34O6.Na/c1-20-13-26(40-19-24(36)17-35)14-21(2)34(20)27-10-6-7-23(22(27)3)18-39-25-11-12-30-31(15-25)28-8-4-5-9-29(28)32(30)16-33(37)38;/h4-15,24,32,35-36H,16-19H2,1-3H3,(H,37,38);/q;+1/p-1/t24-,32?;/m0./s1
InChIKeyWRHLBIFZAPPAJQ-UXZVKDARSA-M
MW560.62 g/mol
LogP1.85
Rot. Bonds10

About sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate

sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate (PubChem CID 66725675) has the molecular formula C34H33NaO6 and a molecular weight of 560.62 g/mol. Its IUPAC name is sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate.

Molecular Properties

Compound Namesodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
PubChem CID66725675
Molecular FormulaC34H33NaO6
Molecular Weight560.62 g/mol
Exact Mass560.22
IUPAC Namesodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
SMILESCc1cc(OC[C@@H](O)CO)cc(C)c1-c1cccc(COc2ccc3c(c2)-c2ccccc2C3CC(=O)[O-])c1C.[Na+]
InChIInChI=1S/C34H34O6.Na/c1-20-13-26(40-19-24(36)17-35)14-21(2)34(20)27-10-6-7-23(22(27)3)18-39-25-11-12-30-31(15-25)28-8-4-5-9-29(28)32(30)16-33(37)38;/h4-15,24,32,35-36H,16-19H2,1-3H3,(H,37,38);/q;+1/p-1/t24-,32?;/m0./s1
InChIKeyWRHLBIFZAPPAJQ-UXZVKDARSA-M
XLogP1.85
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
CID 66725827
2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid
CID 66725449
2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
CID 58083028
4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 89039088
(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol
CID 162229908
4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544558
sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol
CID 159904918
[3-[4-(2-aminoethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methyl acetate
CID 58083163
2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid
CID 58082982
2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione
CID 141302196
sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate
CID 66725568
2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol
CID 70837679

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate?
The IUPAC name of sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate (CID 66725675) is sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate.
What is the SMILES notation for sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate?
The canonical SMILES for sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate is Cc1cc(OC[C@@H](O)CO)cc(C)c1-c1cccc(COc2ccc3c(c2)-c2ccccc2C3CC(=O)[O-])c1C.[Na+].
What is the InChIKey of sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate?
The InChIKey is WRHLBIFZAPPAJQ-UXZVKDARSA-M. The full InChI is InChI=1S/C34H34O6.Na/c1-20-13-26(40-19-24(36)17-35)14-21(2)34(20)27-10-6-7-23(22(27)3)18-39-25-11-12-30-31(15-25)28-8-4-5-9-29(28)32(30)16-33(37)38;/h4-15,24,32,35-36H,16-19H2,1-3H3,(H,37,38);/q;+1/p-1/t24-,32?;/m0./s1.
What are the key properties of sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate?
sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate has a molecular weight of 560.62 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate is sourced from PubChem (CID 66725675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).