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

C15H28O8 — CID 140550027

IUPAC[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)OC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H28O8/c1-3-4-5-6-7-9(2)14(20)23-15(21)13(19)12(18)11(17)10(8-16)22-15/h9-13,16-19,21H,3-8H2,1-2H3/t9?,10-,11-,12+,13-,15?/m1/s1
InChIKeyHHDCZMUOBGMZNF-RTYJGELYSA-N
MW336.38 g/mol
LogP-0.74
Rot. Bonds8

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

[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate (PubChem CID 140550027) has the molecular formula C15H28O8 and a molecular weight of 336.38 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate
PubChem CID140550027
Molecular FormulaC15H28O8
Molecular Weight336.38 g/mol
Exact Mass336.18
IUPAC Name[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)OC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H28O8/c1-3-4-5-6-7-9(2)14(20)23-15(21)13(19)12(18)11(17)10(8-16)22-15/h9-13,16-19,21H,3-8H2,1-2H3/t9?,10-,11-,12+,13-,15?/m1/s1
InChIKeyHHDCZMUOBGMZNF-RTYJGELYSA-N
XLogP-0.74
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate
CID 174160033
[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate
CID 142714224
2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide
CID 141113309
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 57317456
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 142627101
1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one
CID 70125654

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate?
The IUPAC name of [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate (CID 140550027) is [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate.
What is the SMILES notation for [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate?
The canonical SMILES for [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate is CCCCCCC(C)C(=O)OC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate?
The InChIKey is HHDCZMUOBGMZNF-RTYJGELYSA-N. The full InChI is InChI=1S/C15H28O8/c1-3-4-5-6-7-9(2)14(20)23-15(21)13(19)12(18)11(17)10(8-16)22-15/h9-13,16-19,21H,3-8H2,1-2H3/t9?,10-,11-,12+,13-,15?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate?
[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate has a molecular weight of 336.38 g/mol, XLogP of -0.74, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate is sourced from PubChem (CID 140550027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).