(4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one

C35H51BrO3Si — CID 25209430

About (4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one

(4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one (PubChem CID 25209430) has the molecular formula C35H51BrO3Si and a molecular weight of 627.78 g/mol. Its IUPAC name is (4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one.

Molecular Properties

• Compound Name: (4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one
• PubChem CID: 25209430
• Molecular Formula: C35H51BrO3Si
• Molecular Weight: 627.78 g/mol
• Exact Mass: 626.28
• IUPAC Name: (4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one
• SMILES: CC(=O)C[C@H](C)OC(c1ccccc1)C1CC[C@]2(C)c3ccc(Br)cc3CCC2[C@]1(C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C35H51BrO3Si/c1-24(37)21-25(2)39-32(26-13-11-10-12-14-26)30-19-20-34(6)29-17-16-28(36)22-27(29)15-18-31(34)35(30,7)23-38-40(8,9)33(3,4)5/h10-14,16-17,22,25,30-32H,15,18-21,23H2,1-9H3/t25-,30?,31?,32?,34+,35+/m0/s1
• InChIKey: OWUXVQDHRHVVHY-CFBBAVHWSA-N
• XLogP: 9.83
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one?

The IUPAC name of (4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one (CID 25209430) is (4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one.

What is the SMILES notation for (4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one?

The canonical SMILES for (4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one is CC(=O)C[C@H](C)OC(c1ccccc1)C1CC[C@]2(C)c3ccc(Br)cc3CCC2[C@]1(C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one?

The InChIKey is OWUXVQDHRHVVHY-CFBBAVHWSA-N. The full InChI is InChI=1S/C35H51BrO3Si/c1-24(37)21-25(2)39-32(26-13-11-10-12-14-26)30-19-20-34(6)29-17-16-28(36)22-27(29)15-18-31(34)35(30,7)23-38-40(8,9)33(3,4)5/h10-14,16-17,22,25,30-32H,15,18-21,23H2,1-9H3/t25-,30?,31?,32?,34+,35+/m0/s1.

What are the key properties of (4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one?

(4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one has a molecular weight of 627.78 g/mol, XLogP of 9.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(1S,4aS)-7-bromo-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-one is sourced from PubChem (CID 25209430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).