3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid

C29H48N4O8 — CID 151434965

IUPAC3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid
SMILESCC1(C)CC2(CC(C)(C)N1)OC(C)(C1(C3(C)NC(=O)C4(CC(C)(C)NC(C)(C)C4)O3)OCCOC1C(=O)O)NC2=O
InChIInChI=1S/C29H48N4O8/c1-21(2)13-27(14-22(3,4)32-21)19(36)30-25(9,40-27)29(17(18(34)35)38-11-12-39-29)26(10)31-20(37)28(41-26)15-23(5,6)33-24(7,8)16-28/h17,32-33H,11-16H2,1-10H3,(H,30,36)(H,31,37)(H,34,35)
InChIKeyPDHLOVYYEXPOGS-UHFFFAOYSA-N
MW580.72 g/mol
LogP1.31
Rot. Bonds3

About 3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid

3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid (PubChem CID 151434965) has the molecular formula C29H48N4O8 and a molecular weight of 580.72 g/mol. Its IUPAC name is 3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid
PubChem CID151434965
Molecular FormulaC29H48N4O8
Molecular Weight580.72 g/mol
Exact Mass580.35
IUPAC Name3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid
SMILESCC1(C)CC2(CC(C)(C)N1)OC(C)(C1(C3(C)NC(=O)C4(CC(C)(C)NC(C)(C)C4)O3)OCCOC1C(=O)O)NC2=O
InChIInChI=1S/C29H48N4O8/c1-21(2)13-27(14-22(3,4)32-21)19(36)30-25(9,40-27)29(17(18(34)35)38-11-12-39-29)26(10)31-20(37)28(41-26)15-23(5,6)33-24(7,8)16-28/h17,32-33H,11-16H2,1-10H3,(H,30,36)(H,31,37)(H,34,35)
InChIKeyPDHLOVYYEXPOGS-UHFFFAOYSA-N
XLogP1.31
TPSA156.48 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid with MolForge

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Related Compounds

2,2-diethyl-7,7,9,9-tetramethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one
CID 6454848
2,7,7,9,9-pentamethyl-2-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-4-one
CID 57199383
2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one
CID 159242230
cyclohexane;2,2,4,4,10,10,12,12-octamethyl-7-oxa-3,14-diaza-11-azanidadispiro[5.1.58.26]pentadecan-15-one;uranium(2+)
CID 161497400
7,7,9,9-tetramethyl-2-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one
CID 57138383
(2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid
CID 95003089
methyl (5R,7S,9R)-7,9-dimethyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-7-carboxylate
CID 99995843
3,3-dibutyl-7,7,9,9-tetramethyl-1-oxa-2,8-diazaspiro[4.5]decan-4-one
CID 139678878
2,2-dimethyloxolane-3-carboxylic acid
CID 21133941
(3R)-2,2-dimethyloxolane-3-carboxylic acid
CID 124539892
2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one
CID 151608784
7,7-dimethyl-3-oxo-8-oxa-2-azaspiro[4.5]decane-1-carboxylic acid
CID 105359842

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid?
The IUPAC name of 3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid (CID 151434965) is 3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid.
What is the SMILES notation for 3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid?
The canonical SMILES for 3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid is CC1(C)CC2(CC(C)(C)N1)OC(C)(C1(C3(C)NC(=O)C4(CC(C)(C)NC(C)(C)C4)O3)OCCOC1C(=O)O)NC2=O.
What is the InChIKey of 3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid?
The InChIKey is PDHLOVYYEXPOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O8/c1-21(2)13-27(14-22(3,4)32-21)19(36)30-25(9,40-27)29(17(18(34)35)38-11-12-39-29)26(10)31-20(37)28(41-26)15-23(5,6)33-24(7,8)16-28/h17,32-33H,11-16H2,1-10H3,(H,30,36)(H,31,37)(H,34,35).
What are the key properties of 3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid?
3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid has a molecular weight of 580.72 g/mol, XLogP of 1.31, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 151434965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).