[5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate

C24H29NO6 — CID 126481105

IUPAC[5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCC1OC(C)C(N)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C24H29NO6/c1-16(26)24(27)30-15-20-22(28-13-18-9-5-3-6-10-18)23(21(25)17(2)31-20)29-14-19-11-7-4-8-12-19/h3-12,17,20-23H,13-15,25H2,1-2H3
InChIKeyHCIQNPRJCXFQQD-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.40
Rot. Bonds9

About [5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate

[5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate (PubChem CID 126481105) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is [5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate.

Molecular Properties

Compound Name[5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate
PubChem CID126481105
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name[5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCC1OC(C)C(N)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C24H29NO6/c1-16(26)24(27)30-15-20-22(28-13-18-9-5-3-6-10-18)23(21(25)17(2)31-20)29-14-19-11-7-4-8-12-19/h3-12,17,20-23H,13-15,25H2,1-2H3
InChIKeyHCIQNPRJCXFQQD-UHFFFAOYSA-N
XLogP2.40
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,6R)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 174272359
(2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine
CID 118563862
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11016689
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
2-[(3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl acetate
CID 102328754
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683

Frequently Asked Questions

What is the IUPAC name of [5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate?
The IUPAC name of [5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate (CID 126481105) is [5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate.
What is the SMILES notation for [5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate?
The canonical SMILES for [5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate is CC(=O)C(=O)OCC1OC(C)C(N)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate?
The InChIKey is HCIQNPRJCXFQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-16(26)24(27)30-15-20-22(28-13-18-9-5-3-6-10-18)23(21(25)17(2)31-20)29-14-19-11-7-4-8-12-19/h3-12,17,20-23H,13-15,25H2,1-2H3.
What are the key properties of [5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate?
[5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate has a molecular weight of 427.50 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2-oxopropanoate is sourced from PubChem (CID 126481105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).