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

C19H34O10 — CID 44566793

IUPAC(2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESC=C[C@@H](CCCCC)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/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1
InChIKeyVXNMHZVTDWLWRX-YQCIQBACSA-N
MW422.47 g/mol
LogP-1.60
Rot. Bonds10

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

(2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 44566793) has the molecular formula C19H34O10 and a molecular weight of 422.47 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID44566793
Molecular FormulaC19H34O10
Molecular Weight422.47 g/mol
Exact Mass422.22
IUPAC Name(2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESC=C[C@@H](CCCCC)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/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1
InChIKeyVXNMHZVTDWLWRX-YQCIQBACSA-N
XLogP-1.60
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 5-1.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 44566793) is (2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is C=C[C@@H](CCCCC)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 (2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The InChIKey is VXNMHZVTDWLWRX-YQCIQBACSA-N. The full InChI is InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 422.47 g/mol, XLogP of -1.60, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 44566793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).