[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate

C15H28O8 — CID 169102235

IUPAC[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate
SMILESCCCCCCCCC(=O)OC1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H28O8/c1-2-3-4-5-6-7-8-10(17)22-14-12(19)11(18)13(20)15(21,9-16)23-14/h11-14,16,18-21H,2-9H2,1H3/t11-,12+,13+,14?,15+/m1/s1
InChIKeyWVBBJBNSZMKPJN-FJOZMYMESA-N
MW336.38 g/mol
LogP-0.60
Rot. Bonds9

About [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate

[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate (PubChem CID 169102235) has the molecular formula C15H28O8 and a molecular weight of 336.38 g/mol. Its IUPAC name is [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate.

Molecular Properties

Compound Name[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate
PubChem CID169102235
Molecular FormulaC15H28O8
Molecular Weight336.38 g/mol
Exact Mass336.18
IUPAC Name[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate
SMILESCCCCCCCCC(=O)OC1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H28O8/c1-2-3-4-5-6-7-8-10(17)22-14-12(19)11(18)13(20)15(21,9-16)23-14/h11-14,16,18-21H,2-9H2,1H3/t11-,12+,13+,14?,15+/m1/s1
InChIKeyWVBBJBNSZMKPJN-FJOZMYMESA-N
XLogP-0.60
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate with MolForge

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Related Compounds

[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one
CID 70125654
1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
CID 70128067
1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]dodecan-2-one
CID 70126820
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-2-one
CID 70126177
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
[(2R,3S,4S,5R)-5-(decanoyloxymethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl decanoate
CID 101270280
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol
CID 139609663

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate?
The IUPAC name of [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate (CID 169102235) is [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate.
What is the SMILES notation for [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate?
The canonical SMILES for [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate is CCCCCCCCC(=O)OC1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate?
The InChIKey is WVBBJBNSZMKPJN-FJOZMYMESA-N. The full InChI is InChI=1S/C15H28O8/c1-2-3-4-5-6-7-8-10(17)22-14-12(19)11(18)13(20)15(21,9-16)23-14/h11-14,16,18-21H,2-9H2,1H3/t11-,12+,13+,14?,15+/m1/s1.
What are the key properties of [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate?
[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate has a molecular weight of 336.38 g/mol, XLogP of -0.60, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate is sourced from PubChem (CID 169102235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).