(2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane

C19H31F3O3 — CID 163425313

IUPAC(2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane
SMILESCO[C@H](C)CCC[C@H]1C[C@@H](C2=CCC(OC(F)(F)F)CC2)CO[C@H]1C
InChIInChI=1S/C19H31F3O3/c1-13(23-3)5-4-6-16-11-17(12-24-14(16)2)15-7-9-18(10-8-15)25-19(20,21)22/h7,13-14,16-18H,4-6,8-12H2,1-3H3/t13-,14+,16+,17-,18?/m1/s1
InChIKeyALZDHTDTURZBEK-KIPYLHMVSA-N
MW364.45 g/mol
LogP5.25
Rot. Bonds7

About (2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane

(2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane (PubChem CID 163425313) has the molecular formula C19H31F3O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane.

Molecular Properties

Compound Name(2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane
PubChem CID163425313
Molecular FormulaC19H31F3O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Name(2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane
SMILESCO[C@H](C)CCC[C@H]1C[C@@H](C2=CCC(OC(F)(F)F)CC2)CO[C@H]1C
InChIInChI=1S/C19H31F3O3/c1-13(23-3)5-4-6-16-11-17(12-24-14(16)2)15-7-9-18(10-8-15)25-19(20,21)22/h7,13-14,16-18H,4-6,8-12H2,1-3H3/t13-,14+,16+,17-,18?/m1/s1
InChIKeyALZDHTDTURZBEK-KIPYLHMVSA-N
XLogP5.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane?
The IUPAC name of (2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane (CID 163425313) is (2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane.
What is the SMILES notation for (2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane?
The canonical SMILES for (2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane is CO[C@H](C)CCC[C@H]1C[C@@H](C2=CCC(OC(F)(F)F)CC2)CO[C@H]1C.
What is the InChIKey of (2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane?
The InChIKey is ALZDHTDTURZBEK-KIPYLHMVSA-N. The full InChI is InChI=1S/C19H31F3O3/c1-13(23-3)5-4-6-16-11-17(12-24-14(16)2)15-7-9-18(10-8-15)25-19(20,21)22/h7,13-14,16-18H,4-6,8-12H2,1-3H3/t13-,14+,16+,17-,18?/m1/s1.
What are the key properties of (2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane?
(2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane has a molecular weight of 364.45 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-3-[(4R)-4-methoxypentyl]-2-methyl-5-[4-(trifluoromethoxy)cyclohexen-1-yl]oxane is sourced from PubChem (CID 163425313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).