[4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate

C22H41NO7 — CID 166943800

IUPAC[4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1OC(NO)CC(O)C1OC(=O)C(CCC)CCC
InChIInChI=1S/C22H41NO7/c1-5-9-15(10-6-2)21(25)28-14-18-20(17(24)13-19(23-27)29-18)30-22(26)16(11-7-3)12-8-4/h15-20,23-24,27H,5-14H2,1-4H3
InChIKeyMKSCYTRMPDUSMK-UHFFFAOYSA-N
MW431.57 g/mol
LogP3.33
Rot. Bonds14

About [4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate

[4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate (PubChem CID 166943800) has the molecular formula C22H41NO7 and a molecular weight of 431.57 g/mol. Its IUPAC name is [4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate.

Molecular Properties

Compound Name[4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate
PubChem CID166943800
Molecular FormulaC22H41NO7
Molecular Weight431.57 g/mol
Exact Mass431.29
IUPAC Name[4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1OC(NO)CC(O)C1OC(=O)C(CCC)CCC
InChIInChI=1S/C22H41NO7/c1-5-9-15(10-6-2)21(25)28-14-18-20(17(24)13-19(23-27)29-18)30-22(26)16(11-7-3)12-8-4/h15-20,23-24,27H,5-14H2,1-4H3
InChIKeyMKSCYTRMPDUSMK-UHFFFAOYSA-N
XLogP3.33
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate
CID 123554699
[3-hydroxy-6-methoxy-4-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate
CID 146706328
[3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-yl] 2-propylpentanoate
CID 523708
[(2R,3S,4R,6S)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl butanoate
CID 86272045
[(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate
CID 71301123
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane
CID 142383371
[(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate
CID 71301121
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 58422948
oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848
ethene;ethyl 2-propylpentanoate
CID 160741230
2-propylpentanoyl 2-propylpentanoate
CID 10923624
[5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methyl 2-propylpentanoate
CID 142604137

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate?
The IUPAC name of [4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate (CID 166943800) is [4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate.
What is the SMILES notation for [4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate?
The canonical SMILES for [4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate is CCCC(CCC)C(=O)OCC1OC(NO)CC(O)C1OC(=O)C(CCC)CCC.
What is the InChIKey of [4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate?
The InChIKey is MKSCYTRMPDUSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO7/c1-5-9-15(10-6-2)21(25)28-14-18-20(17(24)13-19(23-27)29-18)30-22(26)16(11-7-3)12-8-4/h15-20,23-24,27H,5-14H2,1-4H3.
What are the key properties of [4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate?
[4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate has a molecular weight of 431.57 g/mol, XLogP of 3.33, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate is sourced from PubChem (CID 166943800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).