(3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol

C19H41NO11 — CID 143874032

IUPAC(3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol
SMILESCC.CCC(CC)C1C(CO)OC(O)C(O)C1O.C[C@H](O)C(CO)OC(N=O)C(O)O
InChIInChI=1S/C11H22O5.C6H13NO6.C2H6/c1-3-6(4-2)8-7(5-12)16-11(15)10(14)9(8)13;1-3(9)4(2-8)13-5(7-12)6(10)11;1-2/h6-15H,3-5H2,1-2H3;3-6,8-11H,2H2,1H3;1-2H3/t;3-,4?,5?;/m.0./s1
InChIKeyOWCXXOZCZNALSC-QZLKWERTSA-N
MW459.53 g/mol
LogP-1.36
Rot. Bonds10

About (3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol

(3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol (PubChem CID 143874032) has the molecular formula C19H41NO11 and a molecular weight of 459.53 g/mol. Its IUPAC name is (3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol.

Molecular Properties

Compound Name(3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol
PubChem CID143874032
Molecular FormulaC19H41NO11
Molecular Weight459.53 g/mol
Exact Mass459.27
IUPAC Name(3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol
SMILESCC.CCC(CC)C1C(CO)OC(O)C(O)C1O.C[C@H](O)C(CO)OC(N=O)C(O)O
InChIInChI=1S/C11H22O5.C6H13NO6.C2H6/c1-3-6(4-2)8-7(5-12)16-11(15)10(14)9(8)13;1-3(9)4(2-8)13-5(7-12)6(10)11;1-2/h6-15H,3-5H2,1-2H3;3-6,8-11H,2H2,1H3;1-2H3/t;3-,4?,5?;/m.0./s1
InChIKeyOWCXXOZCZNALSC-QZLKWERTSA-N
XLogP-1.36
TPSA209.73 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500459.53
LogP ≤ 5-1.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5S,6R)-6-[(2S)-1-hydroxybutan-2-yl]oxane-2,3,4,5-tetrol
CID 172695707
(5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol
CID 90347071
2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol
CID 176977365
5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane
CID 145016589
(2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 129095439
N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide
CID 71193078
(3R,4S,5R,6S)-6-(hydroxymethyl)-5-[(R)-hydroxy-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2,3,4-triol
CID 10338325
(3R,4S,5R,6S)-6-(hydroxymethyl)-5-[(S)-hydroxy-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2,3,4-triol
CID 10021145
ethanol;(2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 167433871
(2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal
CID 159406025
6-(hydroxymethyl)-4-nitrosooxane-2,3,5-triol
CID 89164102
(3R,4S,5R)-5-ethyloxolane-2,3,4-triol
CID 59169178

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol?
The IUPAC name of (3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol (CID 143874032) is (3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol.
What is the SMILES notation for (3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol?
The canonical SMILES for (3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol is CC.CCC(CC)C1C(CO)OC(O)C(O)C1O.C[C@H](O)C(CO)OC(N=O)C(O)O.
What is the InChIKey of (3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol?
The InChIKey is OWCXXOZCZNALSC-QZLKWERTSA-N. The full InChI is InChI=1S/C11H22O5.C6H13NO6.C2H6/c1-3-6(4-2)8-7(5-12)16-11(15)10(14)9(8)13;1-3(9)4(2-8)13-5(7-12)6(10)11;1-2/h6-15H,3-5H2,1-2H3;3-6,8-11H,2H2,1H3;1-2H3/t;3-,4?,5?;/m.0./s1.
What are the key properties of (3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol?
(3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol has a molecular weight of 459.53 g/mol, XLogP of -1.36, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2,2-dihydroxy-1-nitrosoethoxy)butane-1,3-diol;ethane;6-(hydroxymethyl)-5-pentan-3-yloxane-2,3,4-triol is sourced from PubChem (CID 143874032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).