(2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one

C28H28F6O4 — CID 11851398

IUPAC(2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one
SMILESC[C@]1(COCc2c(C(F)(F)F)cccc2C(F)(F)F)[C@@]2(O)CC=C[C@H]2C(=O)[C@@]1(C)COCc1ccccc1
InChIInChI=1S/C28H28F6O4/c1-24(16-37-14-18-8-4-3-5-9-18)23(35)22-12-7-13-26(22,36)25(24,2)17-38-15-19-20(27(29,30)31)10-6-11-21(19)28(32,33)34/h3-12,22,36H,13-17H2,1-2H3/t22-,24+,25+,26+/m0/s1
InChIKeyYCXIDHOONUSJAG-DZWGLGNASA-N
MW542.52 g/mol
LogP6.36
Rot. Bonds8

About (2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one

(2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one (PubChem CID 11851398) has the molecular formula C28H28F6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is (2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one.

Molecular Properties

Compound Name(2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one
PubChem CID11851398
Molecular FormulaC28H28F6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Name(2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one
SMILESC[C@]1(COCc2c(C(F)(F)F)cccc2C(F)(F)F)[C@@]2(O)CC=C[C@H]2C(=O)[C@@]1(C)COCc1ccccc1
InChIInChI=1S/C28H28F6O4/c1-24(16-37-14-18-8-4-3-5-9-18)23(35)22-12-7-13-26(22,36)25(24,2)17-38-15-19-20(27(29,30)31)10-6-11-21(19)28(32,33)34/h3-12,22,36H,13-17H2,1-2H3/t22-,24+,25+,26+/m0/s1
InChIKeyYCXIDHOONUSJAG-DZWGLGNASA-N
XLogP6.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one?
The IUPAC name of (2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one (CID 11851398) is (2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one.
What is the SMILES notation for (2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one?
The canonical SMILES for (2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one is C[C@]1(COCc2c(C(F)(F)F)cccc2C(F)(F)F)[C@@]2(O)CC=C[C@H]2C(=O)[C@@]1(C)COCc1ccccc1.
What is the InChIKey of (2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one?
The InChIKey is YCXIDHOONUSJAG-DZWGLGNASA-N. The full InChI is InChI=1S/C28H28F6O4/c1-24(16-37-14-18-8-4-3-5-9-18)23(35)22-12-7-13-26(22,36)25(24,2)17-38-15-19-20(27(29,30)31)10-6-11-21(19)28(32,33)34/h3-12,22,36H,13-17H2,1-2H3/t22-,24+,25+,26+/m0/s1.
What are the key properties of (2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one?
(2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one has a molecular weight of 542.52 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aR,6aR)-3-[[2,6-bis(trifluoromethyl)phenyl]methoxymethyl]-3a-hydroxy-2,3-dimethyl-2-(phenylmethoxymethyl)-4,6a-dihydropentalen-1-one is sourced from PubChem (CID 11851398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).