(R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol

C33H49BrO2Si — CID 102409039

About (R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol

(R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol (PubChem CID 102409039) has the molecular formula C33H49BrO2Si and a molecular weight of 585.74 g/mol. Its IUPAC name is (R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol.

Molecular Properties

• Compound Name: (R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol
• PubChem CID: 102409039
• Molecular Formula: C33H49BrO2Si
• Molecular Weight: 585.74 g/mol
• Exact Mass: 584.27
• IUPAC Name: (R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol
• SMILES: CC(C)[Si](OC[C@]1(C)[C@@H]([C@@H](O)c2ccccc2)CC[C@]2(C)c3ccc(Br)cc3CC[C@H]12)(C(C)C)C(C)C
• InChI: InChI=1S/C33H49BrO2Si/c1-22(2)37(23(3)4,24(5)6)36-21-33(8)29(31(35)25-12-10-9-11-13-25)18-19-32(7)28-16-15-27(34)20-26(28)14-17-30(32)33/h9-13,15-16,20,22-24,29-31,35H,14,17-19,21H2,1-8H3/t29-,30+,31+,32-,33-/m1/s1
• InChIKey: ZWQSCKWGWSMTCM-MRRLEEDCSA-N
• XLogP: 9.61
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.74
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol?

The IUPAC name of (R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol (CID 102409039) is (R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol.

What is the SMILES notation for (R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol?

The canonical SMILES for (R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol is CC(C)[Si](OC[C@]1(C)[C@@H]([C@@H](O)c2ccccc2)CC[C@]2(C)c3ccc(Br)cc3CC[C@H]12)(C(C)C)C(C)C.

What is the InChIKey of (R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol?

The InChIKey is ZWQSCKWGWSMTCM-MRRLEEDCSA-N. The full InChI is InChI=1S/C33H49BrO2Si/c1-22(2)37(23(3)4,24(5)6)36-21-33(8)29(31(35)25-12-10-9-11-13-25)18-19-32(7)28-16-15-27(34)20-26(28)14-17-30(32)33/h9-13,15-16,20,22-24,29-31,35H,14,17-19,21H2,1-8H3/t29-,30+,31+,32-,33-/m1/s1.

What are the key properties of (R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol?

(R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol has a molecular weight of 585.74 g/mol, XLogP of 9.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(1S,2S,4aS,10aS)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol is sourced from PubChem (CID 102409039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).