(2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol

C21H36O10 — CID 67939061

IUPAC(2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C/CO[C@H]1O[C@H](C(O)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H36O10/c1-10(2)5-4-6-11(3)7-8-29-21-17(27)14(24)16(26)20(31-21)18(28)19-15(25)13(23)12(9-22)30-19/h5,7,12-28H,4,6,8-9H2,1-3H3/b11-7+/t12-,13-,14+,15+,16+,17-,18?,19-,20+,21+/m1/s1
InChIKeyNCCJQORDVQEPAW-RPCYBDEQSA-N
MW448.51 g/mol
LogP-1.65
Rot. Bonds9

About (2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol

(2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol (PubChem CID 67939061) has the molecular formula C21H36O10 and a molecular weight of 448.51 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
PubChem CID67939061
Molecular FormulaC21H36O10
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name(2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C/CO[C@H]1O[C@H](C(O)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H36O10/c1-10(2)5-4-6-11(3)7-8-29-21-17(27)14(24)16(26)20(31-21)18(28)19-15(25)13(23)12(9-22)30-19/h5,7,12-28H,4,6,8-9H2,1-3H3/b11-7+/t12-,13-,14+,15+,16+,17-,18?,19-,20+,21+/m1/s1
InChIKeyNCCJQORDVQEPAW-RPCYBDEQSA-N
XLogP-1.65
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 5-1.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol (CID 67939061) is (2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol is CC(C)=CCC/C(C)=C/CO[C@H]1O[C@H](C(O)[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 (2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol?
The InChIKey is NCCJQORDVQEPAW-RPCYBDEQSA-N. The full InChI is InChI=1S/C21H36O10/c1-10(2)5-4-6-11(3)7-8-29-21-17(27)14(24)16(26)20(31-21)18(28)19-15(25)13(23)12(9-22)30-19/h5,7,12-28H,4,6,8-9H2,1-3H3/b11-7+/t12-,13-,14+,15+,16+,17-,18?,19-,20+,21+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol?
(2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol has a molecular weight of 448.51 g/mol, XLogP of -1.65, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol is sourced from PubChem (CID 67939061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).