(2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C30H32F3NO2 — CID 68580551

IUPAC(2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESO[C@]1(CCC(F)(F)F)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4ccccn4)cc3CC[C@@H]2C1
InChIInChI=1S/C30H32F3NO2/c31-30(32,33)16-14-28(35)13-15-29(19-22-6-2-1-3-7-22)24(20-28)10-9-23-18-26(11-12-27(23)29)36-21-25-8-4-5-17-34-25/h1-8,11-12,17-18,24,35H,9-10,13-16,19-21H2/t24-,28+,29+/m1/s1
InChIKeyOWCBMKZJDGJOPZ-MHZHKKNFSA-N
MW495.59 g/mol
LogP6.96
Rot. Bonds7

About (2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 68580551) has the molecular formula C30H32F3NO2 and a molecular weight of 495.59 g/mol. Its IUPAC name is (2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID68580551
Molecular FormulaC30H32F3NO2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name(2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESO[C@]1(CCC(F)(F)F)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4ccccn4)cc3CC[C@@H]2C1
InChIInChI=1S/C30H32F3NO2/c31-30(32,33)16-14-28(35)13-15-29(19-22-6-2-1-3-7-22)24(20-28)10-9-23-18-26(11-12-27(23)29)36-21-25-8-4-5-17-34-25/h1-8,11-12,17-18,24,35H,9-10,13-16,19-21H2/t24-,28+,29+/m1/s1
InChIKeyOWCBMKZJDGJOPZ-MHZHKKNFSA-N
XLogP6.96
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 68580551) is (2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is O[C@]1(CCC(F)(F)F)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4ccccn4)cc3CC[C@@H]2C1.
What is the InChIKey of (2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is OWCBMKZJDGJOPZ-MHZHKKNFSA-N. The full InChI is InChI=1S/C30H32F3NO2/c31-30(32,33)16-14-28(35)13-15-29(19-22-6-2-1-3-7-22)24(20-28)10-9-23-18-26(11-12-27(23)29)36-21-25-8-4-5-17-34-25/h1-8,11-12,17-18,24,35H,9-10,13-16,19-21H2/t24-,28+,29+/m1/s1.
What are the key properties of (2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 495.59 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,10aR)-4a-benzyl-7-(pyridin-2-ylmethoxy)-2-(3,3,3-trifluoropropyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68580551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).