2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone

C30H33F5O3 — CID 159882278

About 2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone

2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone (PubChem CID 159882278) has the molecular formula C30H33F5O3 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone.

Molecular Properties

• Compound Name: 2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone
• PubChem CID: 159882278
• Molecular Formula: C30H33F5O3
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone
• SMILES: CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](CC(=O)C3CC(O)(CO)C3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C30H33F5O3/c1-27(32,30(33,34)35)22-5-9-25-19(12-22)4-8-24-20(13-26(37)21-15-28(38,16-21)17-36)10-11-29(24,25)14-18-2-6-23(31)7-3-18/h2-3,5-7,9,12,20-21,24,36,38H,4,8,10-11,13-17H2,1H3/t20-,21?,24-,27?,28?,29-/m0/s1
• InChIKey: NTRDQWDPZDSHEM-YAZRIWICSA-N
• XLogP: 6.12
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone?

The IUPAC name of 2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone (CID 159882278) is 2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone.

What is the SMILES notation for 2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone?

The canonical SMILES for 2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone is CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](CC(=O)C3CC(O)(CO)C3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of 2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone?

The InChIKey is NTRDQWDPZDSHEM-YAZRIWICSA-N. The full InChI is InChI=1S/C30H33F5O3/c1-27(32,30(33,34)35)22-5-9-25-19(12-22)4-8-24-20(13-26(37)21-15-28(38,16-21)17-36)10-11-29(24,25)14-18-2-6-23(31)7-3-18/h2-3,5-7,9,12,20-21,24,36,38H,4,8,10-11,13-17H2,1H3/t20-,21?,24-,27?,28?,29-/m0/s1.

What are the key properties of 2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone?

2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone has a molecular weight of 536.58 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,3aS,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]ethanone is sourced from PubChem (CID 159882278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).