(2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione

C28H28F6O4 — CID 11851397

IUPAC(2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione
SMILESC[C@]1(COCc2c(C(F)(F)F)cccc2C(F)(F)F)C(=O)C/C=C\CC(=O)[C@@]1(C)COCc1ccccc1
InChIInChI=1S/C28H28F6O4/c1-25(17-37-15-19-9-4-3-5-10-19)23(35)13-6-7-14-24(36)26(25,2)18-38-16-20-21(27(29,30)31)11-8-12-22(20)28(32,33)34/h3-12H,13-18H2,1-2H3/b7-6-/t25-,26+/m1/s1
InChIKeyDMKBDRIIPTUJQP-FUPUNHMZSA-N
MW542.52 g/mol
LogP6.96
Rot. Bonds8

About (2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione

(2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione (PubChem CID 11851397) has the molecular formula C28H28F6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is (2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione.

Molecular Properties

Compound Name(2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione
PubChem CID11851397
Molecular FormulaC28H28F6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Name(2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione
SMILESC[C@]1(COCc2c(C(F)(F)F)cccc2C(F)(F)F)C(=O)C/C=C\CC(=O)[C@@]1(C)COCc1ccccc1
InChIInChI=1S/C28H28F6O4/c1-25(17-37-15-19-9-4-3-5-10-19)23(35)13-6-7-14-24(36)26(25,2)18-38-16-20-21(27(29,30)31)11-8-12-22(20)28(32,33)34/h3-12H,13-18H2,1-2H3/b7-6-/t25-,26+/m1/s1
InChIKeyDMKBDRIIPTUJQP-FUPUNHMZSA-N
XLogP6.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione?
The IUPAC name of (2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione (CID 11851397) is (2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione.
What is the SMILES notation for (2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione?
The canonical SMILES for (2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione is C[C@]1(COCc2c(C(F)(F)F)cccc2C(F)(F)F)C(=O)C/C=C\CC(=O)[C@@]1(C)COCc1ccccc1.
What is the InChIKey of (2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione?
The InChIKey is DMKBDRIIPTUJQP-FUPUNHMZSA-N. The full InChI is InChI=1S/C28H28F6O4/c1-25(17-37-15-19-9-4-3-5-10-19)23(35)13-6-7-14-24(36)26(25,2)18-38-16-20-21(27(29,30)31)11-8-12-22(20)28(32,33)34/h3-12H,13-18H2,1-2H3/b7-6-/t25-,26+/m1/s1.
What are the key properties of (2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione?
(2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione has a molecular weight of 542.52 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-3-(phenylmethoxymethyl)cyclooct-6-ene-1,4-dione is sourced from PubChem (CID 11851397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).