20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one

C35H66N2O3 — CID 143165853

IUPAC20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCCC(C)(C)CC(O)CN1C(=O)C2(CC(C)(C)N(C(C)(C)CC)C(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C35H66N2O3/c1-11-30(3,4)24-28(38)25-36-29(39)34(26-32(7,8)37(31(5,6)12-2)33(9,10)27-34)40-35(36)22-20-18-16-14-13-15-17-19-21-23-35/h28,38H,11-27H2,1-10H3
InChIKeyIKBNOCSNGMNULG-UHFFFAOYSA-N
MW562.92 g/mol
LogP8.61
Rot. Bonds7

About 20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one

20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (PubChem CID 143165853) has the molecular formula C35H66N2O3 and a molecular weight of 562.92 g/mol. Its IUPAC name is 20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.

Molecular Properties

Compound Name20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
PubChem CID143165853
Molecular FormulaC35H66N2O3
Molecular Weight562.92 g/mol
Exact Mass562.51
IUPAC Name20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCCC(C)(C)CC(O)CN1C(=O)C2(CC(C)(C)N(C(C)(C)CC)C(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C35H66N2O3/c1-11-30(3,4)24-28(38)25-36-29(39)34(26-32(7,8)37(31(5,6)12-2)33(9,10)27-34)40-35(36)22-20-18-16-14-13-15-17-19-21-23-35/h28,38H,11-27H2,1-10H3
InChIKeyIKBNOCSNGMNULG-UHFFFAOYSA-N
XLogP8.61
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one with MolForge

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Related Compounds

3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one
CID 59088121
3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one
CID 59932833
14-butyl-9,9,11,11-tetramethyl-6-oxa-10,14-diazadispiro[4.1.57.25]tetradecan-13-one
CID 151784181
tetradecan-3-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
CID 67436620
dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
CID 66596845
dodecyl 3-(8,8,10,10-tetramethyl-12-oxo-5-oxa-9,13-diazadispiro[3.1.56.24]tridecan-13-yl)propanoate
CID 59520544
dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
CID 91129285
8-[3-(2,2,7,7,9,9-hexamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)-2-hydroxypropyl]-3-[3-[8-[3-(2,2,7,7,9,9-hexamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)-2-hydroxypropyl]-2,2,7,7,9,9-hexamethyl-4-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]-2-hydroxypropyl]-2,2,7,7,9,9-hexamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one
CID 20768154
tetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
CID 68565645
1,1-bis(2,4,4-trimethylhexyl)cyclohexane
CID 157082475
dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-20-azadispiro[5.1.118.26]henicosan-20-yl)propanoate;2,2,4,6,6-pentamethylpiperidine
CID 91214108
2-[(2S)-3-(diethylamino)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 125485585

Frequently Asked Questions

What is the IUPAC name of 20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The IUPAC name of 20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (CID 143165853) is 20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.
What is the SMILES notation for 20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The canonical SMILES for 20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is CCC(C)(C)CC(O)CN1C(=O)C2(CC(C)(C)N(C(C)(C)CC)C(C)(C)C2)OC12CCCCCCCCCCC2.
What is the InChIKey of 20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The InChIKey is IKBNOCSNGMNULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N2O3/c1-11-30(3,4)24-28(38)25-36-29(39)34(26-32(7,8)37(31(5,6)12-2)33(9,10)27-34)40-35(36)22-20-18-16-14-13-15-17-19-21-23-35/h28,38H,11-27H2,1-10H3.
What are the key properties of 20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one has a molecular weight of 562.92 g/mol, XLogP of 8.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(2-hydroxy-4,4-dimethylhexyl)-2,2,4,4-tetramethyl-3-(2-methylbutan-2-yl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is sourced from PubChem (CID 143165853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).