[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate

C16H31NO7 — CID 100936346

IUPAC[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate
SMILESCCCCCCCCNC(=O)[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H31NO7/c1-3-4-5-6-7-8-9-17-16(23)15(24-11(2)19)14(22)13(21)12(20)10-18/h12-15,18,20-22H,3-10H2,1-2H3,(H,17,23)/t12-,13-,14+,15-/m1/s1
InChIKeyDCPZYQJFLCLNRE-APIJFGDWSA-N
MW349.42 g/mol
LogP-0.53
Rot. Bonds13

About [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate

[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate (PubChem CID 100936346) has the molecular formula C16H31NO7 and a molecular weight of 349.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate
PubChem CID100936346
Molecular FormulaC16H31NO7
Molecular Weight349.42 g/mol
Exact Mass349.21
IUPAC Name[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate
SMILESCCCCCCCCNC(=O)[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H31NO7/c1-3-4-5-6-7-8-9-17-16(23)15(24-11(2)19)14(22)13(21)12(20)10-18/h12-15,18,20-22H,3-10H2,1-2H3,(H,17,23)/t12-,13-,14+,15-/m1/s1
InChIKeyDCPZYQJFLCLNRE-APIJFGDWSA-N
XLogP-0.53
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate
CID 54452602
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid
CID 82036737
ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(3-undecoxypropyl)hexanamide
CID 172548270
(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
(2R,3S,4R,5R)-N-[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
CID 132569626
2,3-dihydroxy-N-tetradecylpropanamide
CID 172845175
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
[(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate
CID 54074937
(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate (CID 100936346) is [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate is CCCCCCCCNC(=O)[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate?
The InChIKey is DCPZYQJFLCLNRE-APIJFGDWSA-N. The full InChI is InChI=1S/C16H31NO7/c1-3-4-5-6-7-8-9-17-16(23)15(24-11(2)19)14(22)13(21)12(20)10-18/h12-15,18,20-22H,3-10H2,1-2H3,(H,17,23)/t12-,13-,14+,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate?
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate has a molecular weight of 349.42 g/mol, XLogP of -0.53, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate is sourced from PubChem (CID 100936346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).