(2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane

C22H38O3 — CID 155326945

IUPAC(2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane
SMILESC=C(/C=C/CCC1(O[C@@H]2O[C@@H](C)[C@H](C)C[C@H]2C)CCC1)OC(C)(C)C
InChIInChI=1S/C22H38O3/c1-16-15-17(2)20(23-19(16)4)25-22(13-10-14-22)12-9-8-11-18(3)24-21(5,6)7/h8,11,16-17,19-20H,3,9-10,12-15H2,1-2,4-7H3/b11-8+/t16-,17-,19+,20+/m1/s1
InChIKeyHLNHMSKRUGRQQM-MZVDPSAJSA-N
MW350.54 g/mol
LogP6.00
Rot. Bonds7

About (2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane

(2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane (PubChem CID 155326945) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane.

Molecular Properties

Compound Name(2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane
PubChem CID155326945
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane
SMILESC=C(/C=C/CCC1(O[C@@H]2O[C@@H](C)[C@H](C)C[C@H]2C)CCC1)OC(C)(C)C
InChIInChI=1S/C22H38O3/c1-16-15-17(2)20(23-19(16)4)25-22(13-10-14-22)12-9-8-11-18(3)24-21(5,6)7/h8,11,16-17,19-20H,3,9-10,12-15H2,1-2,4-7H3/b11-8+/t16-,17-,19+,20+/m1/s1
InChIKeyHLNHMSKRUGRQQM-MZVDPSAJSA-N
XLogP6.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane?
The IUPAC name of (2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane (CID 155326945) is (2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane.
What is the SMILES notation for (2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane?
The canonical SMILES for (2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane is C=C(/C=C/CCC1(O[C@@H]2O[C@@H](C)[C@H](C)C[C@H]2C)CCC1)OC(C)(C)C.
What is the InChIKey of (2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane?
The InChIKey is HLNHMSKRUGRQQM-MZVDPSAJSA-N. The full InChI is InChI=1S/C22H38O3/c1-16-15-17(2)20(23-19(16)4)25-22(13-10-14-22)12-9-8-11-18(3)24-21(5,6)7/h8,11,16-17,19-20H,3,9-10,12-15H2,1-2,4-7H3/b11-8+/t16-,17-,19+,20+/m1/s1.
What are the key properties of (2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane?
(2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane has a molecular weight of 350.54 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6S)-2,3,5-trimethyl-6-[1-[(3E)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dienyl]cyclobutyl]oxyoxane is sourced from PubChem (CID 155326945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).