[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

C41H52O6 — CID 69294895

IUPAC[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
SMILESCc1cc2c(cc1O)C(C)(C)CC1(CC(C)(C)c3cc(OCC(=O)OC4CC(C)CCC4C(C)(C)c4ccccc4)c(C)cc3O1)O2
InChIInChI=1S/C41H52O6/c1-25-15-16-29(40(8,9)28-13-11-10-12-14-28)34(17-25)45-37(43)22-44-33-21-31-36(19-27(33)3)47-41(24-39(31,6)7)23-38(4,5)30-20-32(42)26(2)18-35(30)46-41/h10-14,18-21,25,29,34,42H,15-17,22-24H2,1-9H3
InChIKeyILWCRASDENNGGD-UHFFFAOYSA-N
MW640.86 g/mol
LogP9.23
Rot. Bonds6

About [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

[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 (PubChem CID 69294895) has the molecular formula C41H52O6 and a molecular weight of 640.86 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID69294895
Molecular FormulaC41H52O6
Molecular Weight640.86 g/mol
Exact Mass640.38
IUPAC Name[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
SMILESCc1cc2c(cc1O)C(C)(C)CC1(CC(C)(C)c3cc(OCC(=O)OC4CC(C)CCC4C(C)(C)c4ccccc4)c(C)cc3O1)O2
InChIInChI=1S/C41H52O6/c1-25-15-16-29(40(8,9)28-13-11-10-12-14-28)34(17-25)45-37(43)22-44-33-21-31-36(19-27(33)3)47-41(24-39(31,6)7)23-38(4,5)30-20-32(42)26(2)18-35(30)46-41/h10-14,18-21,25,29,34,42H,15-17,22-24H2,1-9H3
InChIKeyILWCRASDENNGGD-UHFFFAOYSA-N
XLogP9.23
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.86
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc2c(cc1O)C(C)(C)CC1(CC(C)(C)c3cc(OCC(=O)OC4CC(C)CCC4C(C)(C)c4ccccc4)c(C)cc3O1)O2.
What is the InChIKey of [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?
The InChIKey is ILWCRASDENNGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O6/c1-25-15-16-29(40(8,9)28-13-11-10-12-14-28)34(17-25)45-37(43)22-44-33-21-31-36(19-27(33)3)47-41(24-39(31,6)7)23-38(4,5)30-20-32(42)26(2)18-35(30)46-41/h10-14,18-21,25,29,34,42H,15-17,22-24H2,1-9H3.
What are the key properties of [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?
[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 has a molecular weight of 640.86 g/mol, XLogP of 9.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 69294895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).