(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C31H34F3NO3 — CID 68582623

IUPAC(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCc1ncccc1COc1ccc2c(c1)CC[C@@H]1C[C@@](O)(COCC(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C31H34F3NO3/c1-22-25(8-5-15-35-22)19-38-27-11-12-28-24(16-27)9-10-26-18-29(36,20-37-21-31(32,33)34)13-14-30(26,28)17-23-6-3-2-4-7-23/h2-8,11-12,15-16,26,36H,9-10,13-14,17-21H2,1H3/t26-,29-,30+/m1/s1
InChIKeyQXOZACXBYCYCMJ-XUEBXJBISA-N
MW525.61 g/mol
LogP6.51
Rot. Bonds8

About (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 68582623) has the molecular formula C31H34F3NO3 and a molecular weight of 525.61 g/mol. Its IUPAC name is (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID68582623
Molecular FormulaC31H34F3NO3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCc1ncccc1COc1ccc2c(c1)CC[C@@H]1C[C@@](O)(COCC(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C31H34F3NO3/c1-22-25(8-5-15-35-22)19-38-27-11-12-28-24(16-27)9-10-26-18-29(36,20-37-21-31(32,33)34)13-14-30(26,28)17-23-6-3-2-4-7-23/h2-8,11-12,15-16,26,36H,9-10,13-14,17-21H2,1H3/t26-,29-,30+/m1/s1
InChIKeyQXOZACXBYCYCMJ-XUEBXJBISA-N
XLogP6.51
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 68582623) is (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is Cc1ncccc1COc1ccc2c(c1)CC[C@@H]1C[C@@](O)(COCC(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is QXOZACXBYCYCMJ-XUEBXJBISA-N. The full InChI is InChI=1S/C31H34F3NO3/c1-22-25(8-5-15-35-22)19-38-27-11-12-28-24(16-27)9-10-26-18-29(36,20-37-21-31(32,33)34)13-14-30(26,28)17-23-6-3-2-4-7-23/h2-8,11-12,15-16,26,36H,9-10,13-14,17-21H2,1H3/t26-,29-,30+/m1/s1.
What are the key properties of (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 525.61 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-(2,2,2-trifluoroethoxymethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68582623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).