20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one

C54H98N4O8 — CID 91844640

IUPAC20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC(O)COCCCCOCC(O)CN1C(=O)C3(CC(C)(C)NC(C)(C)C3)OC13CCCCCCCCCCC3)C2=O
InChIInChI=1S/C54H98N4O8/c1-47(2)39-51(40-48(3,4)55-47)45(61)57(53(65-51)29-23-19-15-11-9-12-16-20-24-30-53)35-43(59)37-63-33-27-28-34-64-38-44(60)36-58-46(62)52(41-49(5,6)56-50(7,8)42-52)66-54(58)31-25-21-17-13-10-14-18-22-26-32-54/h43-44,55-56,59-60H,9-42H2,1-8H3
InChIKeyKIYYYAPHGVFKIJ-UHFFFAOYSA-N
MW931.40 g/mol
LogP9.60
Rot. Bonds13

About 20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one

20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (PubChem CID 91844640) has the molecular formula C54H98N4O8 and a molecular weight of 931.40 g/mol. Its IUPAC name is 20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.

Molecular Properties

Compound Name20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
PubChem CID91844640
Molecular FormulaC54H98N4O8
Molecular Weight931.40 g/mol
Exact Mass930.74
IUPAC Name20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC(O)COCCCCOCC(O)CN1C(=O)C3(CC(C)(C)NC(C)(C)C3)OC13CCCCCCCCCCC3)C2=O
InChIInChI=1S/C54H98N4O8/c1-47(2)39-51(40-48(3,4)55-47)45(61)57(53(65-51)29-23-19-15-11-9-12-16-20-24-30-53)35-43(59)37-63-33-27-28-34-64-38-44(60)36-58-46(62)52(41-49(5,6)56-50(7,8)42-52)66-54(58)31-25-21-17-13-10-14-18-22-26-32-54/h43-44,55-56,59-60H,9-42H2,1-8H3
InChIKeyKIYYYAPHGVFKIJ-UHFFFAOYSA-N
XLogP9.60
TPSA142.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.40
LogP ≤ 59.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The IUPAC name of 20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (CID 91844640) is 20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.
What is the SMILES notation for 20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The canonical SMILES for 20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is CC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC(O)COCCCCOCC(O)CN1C(=O)C3(CC(C)(C)NC(C)(C)C3)OC13CCCCCCCCCCC3)C2=O.
What is the InChIKey of 20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The InChIKey is KIYYYAPHGVFKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H98N4O8/c1-47(2)39-51(40-48(3,4)55-47)45(61)57(53(65-51)29-23-19-15-11-9-12-16-20-24-30-53)35-43(59)37-63-33-27-28-34-64-38-44(60)36-58-46(62)52(41-49(5,6)56-50(7,8)42-52)66-54(58)31-25-21-17-13-10-14-18-22-26-32-54/h43-44,55-56,59-60H,9-42H2,1-8H3.
What are the key properties of 20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one has a molecular weight of 931.40 g/mol, XLogP of 9.60, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[2-hydroxy-3-[4-[2-hydroxy-3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propoxy]butoxy]propyl]-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is sourced from PubChem (CID 91844640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).