(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol

C21H36O10 — CID 162886979

IUPAC(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol
SMILESC=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[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)10-28-19-17(26)14(23)12(9-22)29-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13+,14-,15+,16-,17+,18+,19+,20-,21+/m0/s1
InChIKeyNOLFJMLEEXBWCV-BQQBMWLUSA-N
MW448.51 g/mol
LogP-1.04
Rot. Bonds10

About (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol (PubChem CID 162886979) has the molecular formula C21H36O10 and a molecular weight of 448.51 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol
PubChem CID162886979
Molecular FormulaC21H36O10
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol
SMILESC=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[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)10-28-19-17(26)14(23)12(9-22)29-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13+,14-,15+,16-,17+,18+,19+,20-,21+/m0/s1
InChIKeyNOLFJMLEEXBWCV-BQQBMWLUSA-N
XLogP-1.04
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
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 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol (CID 162886979) is (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol is C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol?
The InChIKey is NOLFJMLEEXBWCV-BQQBMWLUSA-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)10-28-19-17(26)14(23)12(9-22)29-19/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 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 448.51 g/mol, XLogP of -1.04, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162886979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).