(2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

C19H34O11 — CID 636597

IUPAC(2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESC=C[C@@H](CCCCCO)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H34O11/c1-2-10(6-4-3-5-7-20)29-19-17(26)15(24)14(23)12(30-19)9-28-18-16(25)13(22)11(21)8-27-18/h2,10-26H,1,3-9H2/t10-,11+,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1
InChIKeyKTXHXKVYQSVMQS-XXVXCGOISA-N
MW438.47 g/mol
LogP-2.63
Rot. Bonds11

About (2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 636597) has the molecular formula C19H34O11 and a molecular weight of 438.47 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID636597
Molecular FormulaC19H34O11
Molecular Weight438.47 g/mol
Exact Mass438.21
IUPAC Name(2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESC=C[C@@H](CCCCCO)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H34O11/c1-2-10(6-4-3-5-7-20)29-19-17(26)15(24)14(23)12(30-19)9-28-18-16(25)13(22)11(21)8-27-18/h2,10-26H,1,3-9H2/t10-,11+,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1
InChIKeyKTXHXKVYQSVMQS-XXVXCGOISA-N
XLogP-2.63
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500438.47
LogP ≤ 5-2.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol with MolForge

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Related Compounds

(R)-Linalyl beta-vicianoside
CID 23815399
Neohancoside A
CID 131802
Geranyl beta-primeveroside
CID 6443689
L-Linalool 3-[xylosyl-(1->6)-glucoside]
CID 73410547
xi-Linalool 3-[rhamnosyl-(1->6)-glucoside]
CID 15624187
1-Octen-3-yl primeveroside
CID 24094121
1-Octen-3-yl glucoside
CID 73817234
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-(6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 21630862
Agarose, 2-hydroxy-3-(2-propen-1-yloxy)propyl ether
CID 73557002
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]
CID 14060449
Linalool 3,6-oxide primeveroside
CID 53463466
Neryl rhamnosyl-glucoside
CID 131750856

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 636597) is (2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is C=C[C@@H](CCCCCO)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The InChIKey is KTXHXKVYQSVMQS-XXVXCGOISA-N. The full InChI is InChI=1S/C19H34O11/c1-2-10(6-4-3-5-7-20)29-19-17(26)15(24)14(23)12(30-19)9-28-18-16(25)13(22)11(21)8-27-18/h2,10-26H,1,3-9H2/t10-,11+,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 438.47 g/mol, XLogP of -2.63, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 636597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).