(2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane

C23H42O3 — CID 155735548

About (2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane

(2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane (PubChem CID 155735548) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is (2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane.

Molecular Properties

• Compound Name: (2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane
• PubChem CID: 155735548
• Molecular Formula: C23H42O3
• Molecular Weight: 366.59 g/mol
• Exact Mass: 366.31
• IUPAC Name: (2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane
• SMILES: C=C(/C=C/CC[C@@H](C)OC[C@@H]1O[C@@H](C)C(C)C[C@H]1C)OCC(CC)CC
• InChI: InChI=1S/C23H42O3/c1-8-22(9-2)15-24-19(5)12-10-11-13-20(6)25-16-23-18(4)14-17(3)21(7)26-23/h10,12,17-18,20-23H,5,8-9,11,13-16H2,1-4,6-7H3/b12-10+/t17?,18-,20-,21+,23+/m1/s1
• InChIKey: SGSTWZHGHLVBQA-HNZXBSOJSA-N
• XLogP: 6.14
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.59
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane?

The IUPAC name of (2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane (CID 155735548) is (2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane.

What is the SMILES notation for (2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane?

The canonical SMILES for (2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane is C=C(/C=C/CC[C@@H](C)OC[C@@H]1O[C@@H](C)C(C)C[C@H]1C)OCC(CC)CC.

What is the InChIKey of (2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane?

The InChIKey is SGSTWZHGHLVBQA-HNZXBSOJSA-N. The full InChI is InChI=1S/C23H42O3/c1-8-22(9-2)15-24-19(5)12-10-11-13-20(6)25-16-23-18(4)14-17(3)21(7)26-23/h10,12,17-18,20-23H,5,8-9,11,13-16H2,1-4,6-7H3/b12-10+/t17?,18-,20-,21+,23+/m1/s1.

What are the key properties of (2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane?

(2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane has a molecular weight of 366.59 g/mol, XLogP of 6.14, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,6S)-2-[[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxymethyl]-3,5,6-trimethyloxane is sourced from PubChem (CID 155735548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).