sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol

C33H39NaO6 — CID 162245591

IUPACsodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol
SMILESCC(=O)O.Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC2([CH-]3)CC2)c1C.[Na+]
InChIInChI=1S/C31H35O4.C2H4O2.Na/c1-20-15-26(33-14-13-30(4,5)32)16-21(2)29(20)27-8-6-7-24(22(27)3)19-34-25-10-9-23-18-31(11-12-31)35-28(23)17-25;1-2(3)4;/h6-10,15-18,32H,11-14,19H2,1-5H3;1H3,(H,3,4);/q-1;;+1
InChIKeyFEAQLUQOQWWBKH-UHFFFAOYSA-N
MW554.66 g/mol
LogP3.97
Rot. Bonds8

About sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol

sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol (PubChem CID 162245591) has the molecular formula C33H39NaO6 and a molecular weight of 554.66 g/mol. Its IUPAC name is sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol.

Molecular Properties

Compound Namesodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol
PubChem CID162245591
Molecular FormulaC33H39NaO6
Molecular Weight554.66 g/mol
Exact Mass554.26
IUPAC Namesodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol
SMILESCC(=O)O.Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC2([CH-]3)CC2)c1C.[Na+]
InChIInChI=1S/C31H35O4.C2H4O2.Na/c1-20-15-26(33-14-13-30(4,5)32)16-21(2)29(20)27-8-6-7-24(22(27)3)19-34-25-10-9-23-18-31(11-12-31)35-28(23)17-25;1-2(3)4;/h6-10,15-18,32H,11-14,19H2,1-5H3;1H3,(H,3,4);/q-1;;+1
InChIKeyFEAQLUQOQWWBKH-UHFFFAOYSA-N
XLogP3.97
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol with MolForge

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Related Compounds

4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol
CID 162245592
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-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid
CID 66725688
[3-[4-(2-aminoethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methyl acetate
CID 58083163
sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
CID 66725827
[1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate
CID 58083155
[5-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methanamine
CID 70836604
4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544558
4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544600
2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
CID 58083028
sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
CID 59544486
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

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol?
The IUPAC name of sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol (CID 162245591) is sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol.
What is the SMILES notation for sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol?
The canonical SMILES for sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol is CC(=O)O.Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC2([CH-]3)CC2)c1C.[Na+].
What is the InChIKey of sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol?
The InChIKey is FEAQLUQOQWWBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35O4.C2H4O2.Na/c1-20-15-26(33-14-13-30(4,5)32)16-21(2)29(20)27-8-6-7-24(22(27)3)19-34-25-10-9-23-18-31(11-12-31)35-28(23)17-25;1-2(3)4;/h6-10,15-18,32H,11-14,19H2,1-5H3;1H3,(H,3,4);/q-1;;+1.
What are the key properties of sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol?
sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol has a molecular weight of 554.66 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 162245591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).