1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol

C28H38O5 — CID 54511597

IUPAC1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol
SMILESCOCC(O)COc1ccc2c(c1)C1(CC(C)(C)c3ccc(OCC(C)O)cc31)CC2(C)C
InChIInChI=1S/C28H38O5/c1-18(29)13-32-20-7-9-22-24(11-20)28(16-26(22,2)3)17-27(4,5)23-10-8-21(12-25(23)28)33-15-19(30)14-31-6/h7-12,18-19,29-30H,13-17H2,1-6H3
InChIKeyYRELNBXYQIYGMN-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.48
Rot. Bonds8

About 1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol

1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol (PubChem CID 54511597) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol
PubChem CID54511597
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol
SMILESCOCC(O)COc1ccc2c(c1)C1(CC(C)(C)c3ccc(OCC(C)O)cc31)CC2(C)C
InChIInChI=1S/C28H38O5/c1-18(29)13-32-20-7-9-22-24(11-20)28(16-26(22,2)3)17-27(4,5)23-10-8-21(12-25(23)28)33-15-19(30)14-31-6/h7-12,18-19,29-30H,13-17H2,1-6H3
InChIKeyYRELNBXYQIYGMN-UHFFFAOYSA-N
XLogP4.48
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol?
The IUPAC name of 1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol (CID 54511597) is 1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol is COCC(O)COc1ccc2c(c1)C1(CC(C)(C)c3ccc(OCC(C)O)cc31)CC2(C)C.
What is the InChIKey of 1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol?
The InChIKey is YRELNBXYQIYGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5/c1-18(29)13-32-20-7-9-22-24(11-20)28(16-26(22,2)3)17-27(4,5)23-10-8-21(12-25(23)28)33-15-19(30)14-31-6/h7-12,18-19,29-30H,13-17H2,1-6H3.
What are the key properties of 1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol?
1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol has a molecular weight of 454.61 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-hydroxypropoxy)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]oxy]-3-methoxypropan-2-ol is sourced from PubChem (CID 54511597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).