(4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

C21H41N3O3+2 — CID 6960429

IUPAC(4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILESCC1(C)CC(N2C(=O)OC3(CC(C)(C)[NH2+]C(C)(C)C3)[C@]2(C)O)CC(C)(C)[NH2+]1
InChIInChI=1S/C21H39N3O3/c1-16(2)10-14(11-17(3,4)22-16)24-15(25)27-21(20(24,9)26)12-18(5,6)23-19(7,8)13-21/h14,22-23,26H,10-13H2,1-9H3/p+2/t20-/m0/s1
InChIKeyUYCDKYYLWWFWGU-FQEVSTJZSA-P
MW383.58 g/mol
LogP1.08
Rot. Bonds1

About (4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

(4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one (PubChem CID 6960429) has the molecular formula C21H41N3O3+2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
PubChem CID6960429
Molecular FormulaC21H41N3O3+2
Molecular Weight383.58 g/mol
Exact Mass383.31
IUPAC Name(4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILESCC1(C)CC(N2C(=O)OC3(CC(C)(C)[NH2+]C(C)(C)C3)[C@]2(C)O)CC(C)(C)[NH2+]1
InChIInChI=1S/C21H39N3O3/c1-16(2)10-14(11-17(3,4)22-16)24-15(25)27-21(20(24,9)26)12-18(5,6)23-19(7,8)13-21/h14,22-23,26H,10-13H2,1-9H3/p+2/t20-/m0/s1
InChIKeyUYCDKYYLWWFWGU-FQEVSTJZSA-P
XLogP1.08
TPSA82.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one with MolForge

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Related Compounds

(4S)-4-hydroxy-3,4,7,7,9,9-hexamethyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
CID 6919977
(4R)-3-cyclopropyl-4-hydroxy-4,7,7,9,9-pentamethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 674436
4-hydroxy-4,7,7,9,9-pentamethyl-3-(pyridin-2-ylmethyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
CID 5076439
(4R)-4-hydroxy-3,4,7,7,9,9-hexamethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 674434
8-benzyl-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 19814314
2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one
CID 4522840
(4S,5R)-5-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-hydroxy-4,5-dimethyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-oxazolidin-2-one
CID 98056495
8-[4,4-bis(4-fluorophenyl)butyl]-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 3077318
(1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 50937736
4-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]butanoic acid
CID 1254843
5-hydroxy-3,5-dimethyl-1,3-oxazolidin-2-one
CID 166457859
4-hydroxy-3-(2-hydroxy-2-phenylethyl)-4,7,7,9,9-pentamethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 630125

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The IUPAC name of (4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one (CID 6960429) is (4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one.
What is the SMILES notation for (4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The canonical SMILES for (4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one is CC1(C)CC(N2C(=O)OC3(CC(C)(C)[NH2+]C(C)(C)C3)[C@]2(C)O)CC(C)(C)[NH2+]1.
What is the InChIKey of (4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The InChIKey is UYCDKYYLWWFWGU-FQEVSTJZSA-P. The full InChI is InChI=1S/C21H39N3O3/c1-16(2)10-14(11-17(3,4)22-16)24-15(25)27-21(20(24,9)26)12-18(5,6)23-19(7,8)13-21/h14,22-23,26H,10-13H2,1-9H3/p+2/t20-/m0/s1.
What are the key properties of (4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
(4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one has a molecular weight of 383.58 g/mol, XLogP of 1.08, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-4,7,7,9,9-pentamethyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one is sourced from PubChem (CID 6960429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).