azane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one

C22H41NO9 — CID 157399299

IUPACazane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one
SMILESCC1COC(C2CCC(=O)OC2)OC1.CCOC(=O)CCC(CO)C1OCC(C)CO1.N
InChIInChI=1S/C12H22O5.C10H16O4.H3N/c1-3-15-11(14)5-4-10(6-13)12-16-7-9(2)8-17-12;1-7-4-13-10(14-5-7)8-2-3-9(11)12-6-8;/h9-10,12-13H,3-8H2,1-2H3;7-8,10H,2-6H2,1H3;1H3
InChIKeyIOUAMZZPDXGYQQ-UHFFFAOYSA-N
MW463.57 g/mol
LogP2.06
Rot. Bonds7

About azane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one

azane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one (PubChem CID 157399299) has the molecular formula C22H41NO9 and a molecular weight of 463.57 g/mol. Its IUPAC name is azane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one.

Molecular Properties

Compound Nameazane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one
PubChem CID157399299
Molecular FormulaC22H41NO9
Molecular Weight463.57 g/mol
Exact Mass463.28
IUPAC Nameazane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one
SMILESCC1COC(C2CCC(=O)OC2)OC1.CCOC(=O)CCC(CO)C1OCC(C)CO1.N
InChIInChI=1S/C12H22O5.C10H16O4.H3N/c1-3-15-11(14)5-4-10(6-13)12-16-7-9(2)8-17-12;1-7-4-13-10(14-5-7)8-2-3-9(11)12-6-8;/h9-10,12-13H,3-8H2,1-2H3;7-8,10H,2-6H2,1H3;1H3
InChIKeyIOUAMZZPDXGYQQ-UHFFFAOYSA-N
XLogP2.06
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze azane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate
CID 58810958
ethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate
CID 58810954
ethyl 3-[(2R)-5-oxooxolan-2-yl]propanoate
CID 13482645
ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate
CID 24749107
ethyl (4R)-4-[(2R)-5-oxooxolan-2-yl]-4-phenylmethoxybutanoate
CID 10086471
ethyl 4-(4-methyloxolan-3-yl)oxypentanoate
CID 91483380
(2S)-5-ethoxy-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107039349
ethyl 4-chloro-4-(oxan-3-yl)butanoate
CID 103440101
ethyl 2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetate
CID 118544513
ethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propanoate
CID 61370843
diethyl 4-acetylheptanedioate
CID 15669145
ethyl (5S)-5-bromo-5-[(1R,2R,5R)-2-hydroxy-5-methylcyclopentyl]pentanoate
CID 11289768

Frequently Asked Questions

What is the IUPAC name of azane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one?
The IUPAC name of azane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one (CID 157399299) is azane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one.
What is the SMILES notation for azane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one?
The canonical SMILES for azane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one is CC1COC(C2CCC(=O)OC2)OC1.CCOC(=O)CCC(CO)C1OCC(C)CO1.N.
What is the InChIKey of azane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one?
The InChIKey is IOUAMZZPDXGYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5.C10H16O4.H3N/c1-3-15-11(14)5-4-10(6-13)12-16-7-9(2)8-17-12;1-7-4-13-10(14-5-7)8-2-3-9(11)12-6-8;/h9-10,12-13H,3-8H2,1-2H3;7-8,10H,2-6H2,1H3;1H3.
What are the key properties of azane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one?
azane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one has a molecular weight of 463.57 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl 5-hydroxy-4-(5-methyl-1,3-dioxan-2-yl)pentanoate;5-(5-methyl-1,3-dioxan-2-yl)oxan-2-one is sourced from PubChem (CID 157399299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).