[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate

C16H29NO7 — CID 69271413

IUPAC[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H29NO7/c1-3-4-5-6-7-8-12(19)23-9-11-14(20)15(21)13(16(22)24-11)17-10(2)18/h11,13-16,20-22H,3-9H2,1-2H3,(H,17,18)/t11-,13+,14-,15-,16+/m1/s1
InChIKeyNBIOTOPSRGCMBM-ZIRHEVKLSA-N
MW347.41 g/mol
LogP-0.17
Rot. Bonds9

About [(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate

[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate (PubChem CID 69271413) has the molecular formula C16H29NO7 and a molecular weight of 347.41 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate
PubChem CID69271413
Molecular FormulaC16H29NO7
Molecular Weight347.41 g/mol
Exact Mass347.19
IUPAC Name[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H29NO7/c1-3-4-5-6-7-8-12(19)23-9-11-14(20)15(21)13(16(22)24-11)17-10(2)18/h11,13-16,20-22H,3-9H2,1-2H3,(H,17,18)/t11-,13+,14-,15-,16+/m1/s1
InChIKeyNBIOTOPSRGCMBM-ZIRHEVKLSA-N
XLogP-0.17
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
CID 102094451
[(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 135070648
[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methyl butanoate
CID 139295403
[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl decanoate
CID 67843310
2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid
CID 22848782
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadec-9-enoate
CID 67314196
4-[[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 139295352
2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid
CID 70354995
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate?
The IUPAC name of [(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate (CID 69271413) is [(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate is CCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate?
The InChIKey is NBIOTOPSRGCMBM-ZIRHEVKLSA-N. The full InChI is InChI=1S/C16H29NO7/c1-3-4-5-6-7-8-12(19)23-9-11-14(20)15(21)13(16(22)24-11)17-10(2)18/h11,13-16,20-22H,3-9H2,1-2H3,(H,17,18)/t11-,13+,14-,15-,16+/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate?
[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate has a molecular weight of 347.41 g/mol, XLogP of -0.17, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate is sourced from PubChem (CID 69271413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).