(2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane

C19H34O3 — CID 155327061

IUPAC(2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane
SMILESC=C(/C=C/CCCO[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1C)OC(C)(C)C
InChIInChI=1S/C19H34O3/c1-14-13-15(2)18(21-17(14)4)20-12-10-8-9-11-16(3)22-19(5,6)7/h9,11,14-15,17-18H,3,8,10,12-13H2,1-2,4-7H3/b11-9+/t14-,15-,17+,18-/m1/s1
InChIKeyPKLUIPBDGQGEPE-QEVRUHENSA-N
MW310.48 g/mol
LogP5.08
Rot. Bonds7

About (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane

(2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane (PubChem CID 155327061) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane.

Molecular Properties

Compound Name(2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane
PubChem CID155327061
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane
SMILESC=C(/C=C/CCCO[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1C)OC(C)(C)C
InChIInChI=1S/C19H34O3/c1-14-13-15(2)18(21-17(14)4)20-12-10-8-9-11-16(3)22-19(5,6)7/h9,11,14-15,17-18H,3,8,10,12-13H2,1-2,4-7H3/b11-9+/t14-,15-,17+,18-/m1/s1
InChIKeyPKLUIPBDGQGEPE-QEVRUHENSA-N
XLogP5.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane?
The IUPAC name of (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane (CID 155327061) is (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane.
What is the SMILES notation for (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane?
The canonical SMILES for (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane is C=C(/C=C/CCCO[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1C)OC(C)(C)C.
What is the InChIKey of (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane?
The InChIKey is PKLUIPBDGQGEPE-QEVRUHENSA-N. The full InChI is InChI=1S/C19H34O3/c1-14-13-15(2)18(21-17(14)4)20-12-10-8-9-11-16(3)22-19(5,6)7/h9,11,14-15,17-18H,3,8,10,12-13H2,1-2,4-7H3/b11-9+/t14-,15-,17+,18-/m1/s1.
What are the key properties of (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane?
(2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane has a molecular weight of 310.48 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6R)-2,3,5-trimethyl-6-[(4E)-6-[(2-methylpropan-2-yl)oxy]hepta-4,6-dienoxy]oxane is sourced from PubChem (CID 155327061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).