[9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate

C37H44O6 — CID 21044882

IUPAC[9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate
SMILESCC1c2cc(OOCC3CC=C(CCCC4CO4)CC3)ccc2-c2ccc(OC(=O)C3CC=C(CCC4CO4)CC3)cc21
InChIInChI=1S/C37H44O6/c1-24-35-19-29(42-37(38)28-12-9-26(10-13-28)11-14-32-23-40-32)15-17-33(35)34-18-16-30(20-36(24)34)43-41-21-27-7-5-25(6-8-27)3-2-4-31-22-39-31/h5,9,15-20,24,27-28,31-32H,2-4,6-8,10-14,21-23H2,1H3
InChIKeyYGSRRYOOHQDSOL-UHFFFAOYSA-N
MW584.75 g/mol
LogP8.24
Rot. Bonds13

About [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate

[9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate (PubChem CID 21044882) has the molecular formula C37H44O6 and a molecular weight of 584.75 g/mol. Its IUPAC name is [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate
PubChem CID21044882
Molecular FormulaC37H44O6
Molecular Weight584.75 g/mol
Exact Mass584.31
IUPAC Name[9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate
SMILESCC1c2cc(OOCC3CC=C(CCCC4CO4)CC3)ccc2-c2ccc(OC(=O)C3CC=C(CCC4CO4)CC3)cc21
InChIInChI=1S/C37H44O6/c1-24-35-19-29(42-37(38)28-12-9-26(10-13-28)11-14-32-23-40-32)15-17-33(35)34-18-16-30(20-36(24)34)43-41-21-27-7-5-25(6-8-27)3-2-4-31-22-39-31/h5,9,15-20,24,27-28,31-32H,2-4,6-8,10-14,21-23H2,1H3
InChIKeyYGSRRYOOHQDSOL-UHFFFAOYSA-N
XLogP8.24
TPSA69.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate
CID 21044898
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586767
[9-methyl-7-(4-methylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692784
(4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate
CID 14066859
[9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate
CID 21044894
[9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 21044886
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
(7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate
CID 89353868
[7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
CID 58586901
[7-[2-fluoro-4-[1-(oxiran-2-ylmethoxy)ethoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-(oxiran-2-ylmethoxy)ethoxy]benzoate
CID 89072714

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate (CID 21044882) is [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate is CC1c2cc(OOCC3CC=C(CCCC4CO4)CC3)ccc2-c2ccc(OC(=O)C3CC=C(CCC4CO4)CC3)cc21.
What is the InChIKey of [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is YGSRRYOOHQDSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O6/c1-24-35-19-29(42-37(38)28-12-9-26(10-13-28)11-14-32-23-40-32)15-17-33(35)34-18-16-30(20-36(24)34)43-41-21-27-7-5-25(6-8-27)3-2-4-31-22-39-31/h5,9,15-20,24,27-28,31-32H,2-4,6-8,10-14,21-23H2,1H3.
What are the key properties of [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate?
[9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 584.75 g/mol, XLogP of 8.24, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 21044882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).