2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane

C34H47F3O7 — CID 91276620

About 2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane

2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane (PubChem CID 91276620) has the molecular formula C34H47F3O7 and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane.

Molecular Properties

• Compound Name: 2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane
• PubChem CID: 91276620
• Molecular Formula: C34H47F3O7
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.33
• IUPAC Name: 2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane
• SMILES: C=CC[C@@H]1[C@@H](C=C[C@H](COc2cccc(C(F)(F)F)c2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
• InChI: InChI=1S/C34H47F3O7/c1-2-10-27-28(30(44-33-15-5-8-20-40-33)22-29(27)43-32-14-4-7-19-39-32)17-16-26(42-31-13-3-6-18-38-31)23-41-25-12-9-11-24(21-25)34(35,36)37/h2,9,11-12,16-17,21,26-33H,1,3-8,10,13-15,18-20,22-23H2/t26-,27-,28-,29+,30-,31?,32?,33?/m1/s1
• InChIKey: NUSJWRWGZKZWRR-FGIALNMJSA-N
• XLogP: 7.59
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane?

The IUPAC name of 2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane (CID 91276620) is 2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane.

What is the SMILES notation for 2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane?

The canonical SMILES for 2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane is C=CC[C@@H]1[C@@H](C=C[C@H](COc2cccc(C(F)(F)F)c2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1.

What is the InChIKey of 2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane?

The InChIKey is NUSJWRWGZKZWRR-FGIALNMJSA-N. The full InChI is InChI=1S/C34H47F3O7/c1-2-10-27-28(30(44-33-15-5-8-20-40-33)22-29(27)43-32-14-4-7-19-39-32)17-16-26(42-31-13-3-6-18-38-31)23-41-25-12-9-11-24(21-25)34(35,36)37/h2,9,11-12,16-17,21,26-33H,1,3-8,10,13-15,18-20,22-23H2/t26-,27-,28-,29+,30-,31?,32?,33?/m1/s1.

What are the key properties of 2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane?

2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane has a molecular weight of 624.74 g/mol, XLogP of 7.59, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane is sourced from PubChem (CID 91276620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).