2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate

C50H86N4O8 — CID 71301195

IUPAC2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate
SMILESCC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC(=O)OCCOC(=O)CN1C(=O)C3(CC(C)(C)NC(C)(C)C3)OC13CCCCCCCCCCC3)C2=O
InChIInChI=1S/C50H86N4O8/c1-43(2)35-47(36-44(3,4)51-43)41(57)53(49(61-47)27-23-19-15-11-9-12-16-20-24-28-49)33-39(55)59-31-32-60-40(56)34-54-42(58)48(37-45(5,6)52-46(7,8)38-48)62-50(54)29-25-21-17-13-10-14-18-22-26-30-50/h51-52H,9-38H2,1-8H3
InChIKeyJHMRGDUOOUSRBR-UHFFFAOYSA-N
MW871.26 g/mol
LogP9.15
Rot. Bonds7

About 2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate

2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate (PubChem CID 71301195) has the molecular formula C50H86N4O8 and a molecular weight of 871.26 g/mol. Its IUPAC name is 2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate.

Molecular Properties

Compound Name2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate
PubChem CID71301195
Molecular FormulaC50H86N4O8
Molecular Weight871.26 g/mol
Exact Mass870.64
IUPAC Name2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate
SMILESCC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC(=O)OCCOC(=O)CN1C(=O)C3(CC(C)(C)NC(C)(C)C3)OC13CCCCCCCCCCC3)C2=O
InChIInChI=1S/C50H86N4O8/c1-43(2)35-47(36-44(3,4)51-43)41(57)53(49(61-47)27-23-19-15-11-9-12-16-20-24-28-49)33-39(55)59-31-32-60-40(56)34-54-42(58)48(37-45(5,6)52-46(7,8)38-48)62-50(54)29-25-21-17-13-10-14-18-22-26-30-50/h51-52H,9-38H2,1-8H3
InChIKeyJHMRGDUOOUSRBR-UHFFFAOYSA-N
XLogP9.15
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.26
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate with MolForge

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Related Compounds

7-Oxa-3,20-diazadispiro[5.1.11.2]heneicosane-20-propanoic acid, 2,2,4,4-tetramethyl-21-oxo-, dodecyl ester
CID 18963144
7-Oxa-3,20-diazadispiro(5.1.11.2)heneicosane-20-propanoic acid, 2,2,4,4-tetramethyl-21-oxo-, tetradecyl ester
CID 20768166
20,20'-(2-Hydroxy-1,3-propanediyl)bis(2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro(5.1.11.2)heneicosan-21-one)
CID 11125630
20,20'-(Hexane-1,6-diyl)bis(2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro(5.1.11.2)henicosan-21-one)
CID 44154204
Ethyl 2,2,4,4-tetramethyl-7-oxa-21-oxo-3,20-diazadispiro(5.1.11.2)henicosane-20-acetate
CID 56843865
N,N'-Hexane-1,6-diylbis(2,2,4,4-tetramethyl-7-oxa-21-oxo-3,20-diazadispiro(5.1.11.2)henicosane-20-acetamide)
CID 56843866
20,20'-(Butane-1,4-diylbis(oxy(2-hydroxypropane-1,3-diyl)))bis(2,2,4,4-tetramethyl-7-oxa-3,20-diazaspiro(5.1.11.2)henicosan-21-one)
CID 91844640
2-Ethylhexyl 2,2,4,4-tetramethyl-7-oxa-21-oxo-3,20-diazadispiro(5.1.11.2)henicosane-20-propionate
CID 102267606
20,20'-(2-Acetoxy-1,3-propanediyl)bis[3-acetyl-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.11.2]heneicosan-21-one]
CID 19046706
1,3-Bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate
CID 19046713
Dodecyl 3-(7,7,9,9-tetramethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoate
CID 21354939
Methyl 3-(2,2,3,4,4-pentamethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;methyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
CID 53867487

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate?
The IUPAC name of 2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate (CID 71301195) is 2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate.
What is the SMILES notation for 2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate?
The canonical SMILES for 2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate is CC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC(=O)OCCOC(=O)CN1C(=O)C3(CC(C)(C)NC(C)(C)C3)OC13CCCCCCCCCCC3)C2=O.
What is the InChIKey of 2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate?
The InChIKey is JHMRGDUOOUSRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86N4O8/c1-43(2)35-47(36-44(3,4)51-43)41(57)53(49(61-47)27-23-19-15-11-9-12-16-20-24-28-49)33-39(55)59-31-32-60-40(56)34-54-42(58)48(37-45(5,6)52-46(7,8)38-48)62-50(54)29-25-21-17-13-10-14-18-22-26-30-50/h51-52H,9-38H2,1-8H3.
What are the key properties of 2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate?
2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate has a molecular weight of 871.26 g/mol, XLogP of 9.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]oxyethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate is sourced from PubChem (CID 71301195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).