(2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

C21H36O10 — CID 23815399

IUPAC(2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESC=C[C@@](C)(CCC=C(C)C)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/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13+,14-,15+,16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyOKNPZRJNRSGKME-HUHXKEGASA-N
MW448.51 g/mol
LogP-1.04
Rot. Bonds9

About (2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-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)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 23815399) has the molecular formula C21H36O10 and a molecular weight of 448.51 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-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)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID23815399
Molecular FormulaC21H36O10
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name(2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESC=C[C@@](C)(CCC=C(C)C)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/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13+,14-,15+,16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyOKNPZRJNRSGKME-HUHXKEGASA-N
XLogP-1.04
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-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)-3,7-dimethylocta-1,6-dien-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)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 23815399) is (2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-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)-3,7-dimethylocta-1,6-dien-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)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is C=C[C@@](C)(CCC=C(C)C)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)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The InChIKey is OKNPZRJNRSGKME-HUHXKEGASA-N. The full InChI is InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13+,14-,15+,16-,17+,18+,19-,20-,21-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-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)-3,7-dimethylocta-1,6-dien-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 448.51 g/mol, XLogP of -1.04, 9 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)-3,7-dimethylocta-1,6-dien-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 23815399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).