(4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol

C20H38O7 — CID 162878827

IUPAC(4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol
SMILESC=C[C@@](C)(O)[C@H](O[C@@H]([C@@H](O)CC(C)(C)O)[C@](C)(O)C=C)[C@H](O)CC(C)(C)O
InChIInChI=1S/C20H38O7/c1-9-19(7,25)15(13(21)11-17(3,4)23)27-16(20(8,26)10-2)14(22)12-18(5,6)24/h9-10,13-16,21-26H,1-2,11-12H2,3-8H3/t13-,14+,15-,16+,19-,20-/m1/s1
InChIKeyRZOLATFOMQUCOR-SPBSJPQISA-N
MW390.52 g/mol
LogP0.66
Rot. Bonds12

About (4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol

(4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol (PubChem CID 162878827) has the molecular formula C20H38O7 and a molecular weight of 390.52 g/mol. Its IUPAC name is (4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol.

Molecular Properties

Compound Name(4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol
PubChem CID162878827
Molecular FormulaC20H38O7
Molecular Weight390.52 g/mol
Exact Mass390.26
IUPAC Name(4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol
SMILESC=C[C@@](C)(O)[C@H](O[C@@H]([C@@H](O)CC(C)(C)O)[C@](C)(O)C=C)[C@H](O)CC(C)(C)O
InChIInChI=1S/C20H38O7/c1-9-19(7,25)15(13(21)11-17(3,4)23)27-16(20(8,26)10-2)14(22)12-18(5,6)24/h9-10,13-16,21-26H,1-2,11-12H2,3-8H3/t13-,14+,15-,16+,19-,20-/m1/s1
InChIKeyRZOLATFOMQUCOR-SPBSJPQISA-N
XLogP0.66
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 50.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol?
The IUPAC name of (4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol (CID 162878827) is (4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol.
What is the SMILES notation for (4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol?
The canonical SMILES for (4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol is C=C[C@@](C)(O)[C@H](O[C@@H]([C@@H](O)CC(C)(C)O)[C@](C)(O)C=C)[C@H](O)CC(C)(C)O.
What is the InChIKey of (4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol?
The InChIKey is RZOLATFOMQUCOR-SPBSJPQISA-N. The full InChI is InChI=1S/C20H38O7/c1-9-19(7,25)15(13(21)11-17(3,4)23)27-16(20(8,26)10-2)14(22)12-18(5,6)24/h9-10,13-16,21-26H,1-2,11-12H2,3-8H3/t13-,14+,15-,16+,19-,20-/m1/s1.
What are the key properties of (4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol?
(4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol has a molecular weight of 390.52 g/mol, XLogP of 0.66, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-2,6-dimethyl-5-[(3R,4R,5R)-3,5,7-trihydroxy-3,7-dimethyloct-1-en-4-yl]oxyoct-7-ene-2,4,6-triol is sourced from PubChem (CID 162878827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).