[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate

C16H28O8 — CID 163015006

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate
SMILESC/C(=C\CC[C@H](C)CCO)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H28O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5,9,11-14,16-21H,3-4,6-8H2,1-2H3/b10-5+/t9-,11+,12+,13-,14+,16-/m0/s1
InChIKeyIVQLNJTZWHCVDN-JMSRHPTLSA-N
MW348.39 g/mol
LogP-0.93
Rot. Bonds8

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate (PubChem CID 163015006) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate
PubChem CID163015006
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate
SMILESC/C(=C\CC[C@H](C)CCO)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H28O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5,9,11-14,16-21H,3-4,6-8H2,1-2H3/b10-5+/t9-,11+,12+,13-,14+,16-/m0/s1
InChIKeyIVQLNJTZWHCVDN-JMSRHPTLSA-N
XLogP-0.93
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate with MolForge

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Related Compounds

Geniposide
CID 107848
Taraxinic acid glucosyl ester
CID 131751687
Oleoside Dimethyl Ester
CID 14038300
Oleoside 11-Methyl Ester
CID 10692563
Staphyloxanthin
CID 56928085
Npc15343
CID 14610541
alpha-Crocetin glucosyl ester
CID 131752552
1-O-methyl 16-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 131752554
Oleoside
CID 101042548
Capsianoside I
CID 56776259
Pallidol 3, 3''-diglucoside
CID 24121278
Cuniloside
CID 51136390

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate (CID 163015006) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate is C/C(=C\CC[C@H](C)CCO)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate?
The InChIKey is IVQLNJTZWHCVDN-JMSRHPTLSA-N. The full InChI is InChI=1S/C16H28O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5,9,11-14,16-21H,3-4,6-8H2,1-2H3/b10-5+/t9-,11+,12+,13-,14+,16-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate has a molecular weight of 348.39 g/mol, XLogP of -0.93, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6S)-8-hydroxy-2,6-dimethyloct-2-enoate is sourced from PubChem (CID 163015006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).