ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene]

C26H36O4S — CID 143547675

IUPACethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene]
SMILESCC.COc1cc2c(cc1C)OC1(CC2(C)C)CC(C)(C)c2cc(OS)c(C)cc2O1
InChIInChI=1S/C24H30O4S.C2H6/c1-14-8-20-16(10-18(14)25-7)22(3,4)12-24(26-20)13-23(5,6)17-11-19(28-29)15(2)9-21(17)27-24;1-2/h8-11,29H,12-13H2,1-7H3;1-2H3
InChIKeyXIYDKTSABREPEN-UHFFFAOYSA-N
MW444.64 g/mol
LogP7.08
Rot. Bonds2

About ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene]

ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene] (PubChem CID 143547675) has the molecular formula C26H36O4S and a molecular weight of 444.64 g/mol. Its IUPAC name is ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene].

Molecular Properties

Compound Nameethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene]
PubChem CID143547675
Molecular FormulaC26H36O4S
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC Nameethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene]
SMILESCC.COc1cc2c(cc1C)OC1(CC2(C)C)CC(C)(C)c2cc(OS)c(C)cc2O1
InChIInChI=1S/C24H30O4S.C2H6/c1-14-8-20-16(10-18(14)25-7)22(3,4)12-24(26-20)13-23(5,6)17-11-19(28-29)15(2)9-21(17)27-24;1-2/h8-11,29H,12-13H2,1-7H3;1-2H3
InChIKeyXIYDKTSABREPEN-UHFFFAOYSA-N
XLogP7.08
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene] with MolForge

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Related Compounds

4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine
CID 70606153
(2S)-3-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]propane-1,2-diol
CID 59843625
(1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol
CID 164671819
7'-(hydroxymethyl)-7-methoxy-4,4,4',4',5'-pentamethyl-2,2'-spirobi[3H-chromene]-6,6'-diol
CID 162093098
4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7,7'-diamine
CID 67055545
2,2,4,4,7-pentamethyl-3H-chromen-6-amine
CID 18983567
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
6-methoxy-4,4,7-trimethyl-2,3-dihydro-1H-naphthalene
CID 22218219
5-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazolidin-2-one
CID 82049150
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-[(6-hydroxy-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6'-yl)oxy]acetate
CID 69294895
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
2,2,4,4,6-pentamethyl-3H-chromen-7-amine
CID 18983549

Frequently Asked Questions

What is the IUPAC name of ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene]?
The IUPAC name of ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene] (CID 143547675) is ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene].
What is the SMILES notation for ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene]?
The canonical SMILES for ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene] is CC.COc1cc2c(cc1C)OC1(CC2(C)C)CC(C)(C)c2cc(OS)c(C)cc2O1.
What is the InChIKey of ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene]?
The InChIKey is XIYDKTSABREPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4S.C2H6/c1-14-8-20-16(10-18(14)25-7)22(3,4)12-24(26-20)13-23(5,6)17-11-19(28-29)15(2)9-21(17)27-24;1-2/h8-11,29H,12-13H2,1-7H3;1-2H3.
What are the key properties of ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene]?
ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene] has a molecular weight of 444.64 g/mol, XLogP of 7.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene] is sourced from PubChem (CID 143547675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).