[9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate

C45H54O33 — CID 167633288

IUPAC[9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate
SMILESCOOOOOOOOOOOOOCC(COOOOOOOOOOOOOC)(COC(=O)CCCC(=O)CC(Cc1ccccc1)C(=O)CCC(C)=O)CC(=O)CCCC(=O)CC1c2ccccc2-c2ccccc21
InChIInChI=1S/C45H54O33/c1-32(46)23-24-43(50)34(25-33-13-5-4-6-14-33)26-35(47)16-12-22-44(51)54-29-45(30-55-59-63-67-71-75-77-73-69-65-61-57-52-2,31-56-60-64-68-72-76-78-74-70-66-62-58-53-3)28-37(49)17-11-15-36(48)27-42-40-20-9-7-18-38(40)39-19-8-10-21-41(39)42/h4-10,13-14,18-21,34,42H,11-12,15-17,22-31H2,1-3H3
InChIKeyFPZMTHNIWMFCCM-UHFFFAOYSA-N
MW1122.89 g/mol
LogP6.00
Rot. Bonds50

About [9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate

[9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate (PubChem CID 167633288) has the molecular formula C45H54O33 and a molecular weight of 1122.89 g/mol. Its IUPAC name is [9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate.

Molecular Properties

Compound Name[9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate
PubChem CID167633288
Molecular FormulaC45H54O33
Molecular Weight1122.89 g/mol
Exact Mass1122.25
IUPAC Name[9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate
SMILESCOOOOOOOOOOOOOCC(COOOOOOOOOOOOOC)(COC(=O)CCCC(=O)CC(Cc1ccccc1)C(=O)CCC(C)=O)CC(=O)CCCC(=O)CC1c2ccccc2-c2ccccc21
InChIInChI=1S/C45H54O33/c1-32(46)23-24-43(50)34(25-33-13-5-4-6-14-33)26-35(47)16-12-22-44(51)54-29-45(30-55-59-63-67-71-75-77-73-69-65-61-57-52-2,31-56-60-64-68-72-76-78-74-70-66-62-58-53-3)28-37(49)17-11-15-36(48)27-42-40-20-9-7-18-38(40)39-19-8-10-21-41(39)42/h4-10,13-14,18-21,34,42H,11-12,15-17,22-31H2,1-3H3
InChIKeyFPZMTHNIWMFCCM-UHFFFAOYSA-N
XLogP6.00
TPSA351.63 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds50
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.89
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate
CID 158051844
(2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid
CID 149290429
(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid
CID 161016208
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
benzyl 12-oxotridecanoate
CID 21035822
22-(9H-fluoren-9-ylmethoxy)-8,15,22-trioxodocosanoic acid
CID 149410071
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159838326
4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal
CID 139608795
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate
CID 159950148
(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 161419154
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979

Frequently Asked Questions

What is the IUPAC name of [9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate?
The IUPAC name of [9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate (CID 167633288) is [9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate.
What is the SMILES notation for [9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate?
The canonical SMILES for [9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate is COOOOOOOOOOOOOCC(COOOOOOOOOOOOOC)(COC(=O)CCCC(=O)CC(Cc1ccccc1)C(=O)CCC(C)=O)CC(=O)CCCC(=O)CC1c2ccccc2-c2ccccc21.
What is the InChIKey of [9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate?
The InChIKey is FPZMTHNIWMFCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54O33/c1-32(46)23-24-43(50)34(25-33-13-5-4-6-14-33)26-35(47)16-12-22-44(51)54-29-45(30-55-59-63-67-71-75-77-73-69-65-61-57-52-2,31-56-60-64-68-72-76-78-74-70-66-62-58-53-3)28-37(49)17-11-15-36(48)27-42-40-20-9-7-18-38(40)39-19-8-10-21-41(39)42/h4-10,13-14,18-21,34,42H,11-12,15-17,22-31H2,1-3H3.
What are the key properties of [9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate?
[9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate has a molecular weight of 1122.89 g/mol, XLogP of 6.00, 50 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate is sourced from PubChem (CID 167633288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).