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

C43H51BrO3Si — CID 89407039

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

3-[[(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]propanal (PubChem CID 89407039) has the molecular formula C43H51BrO3Si and a molecular weight of 723.87 g/mol. Its IUPAC name is 3-[[(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]propanal.

Molecular Properties

• Compound Name: 3-[[(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]propanal
• PubChem CID: 89407039
• Molecular Formula: C43H51BrO3Si
• Molecular Weight: 723.87 g/mol
• Exact Mass: 722.28
• IUPAC Name: 3-[[(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]propanal
• SMILES: CC(C)(C)[Si](OC[C@]1(C)[C@@H](C(OCCC=O)c2ccccc2)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H51BrO3Si/c1-41(2,3)48(35-18-11-7-12-19-35,36-20-13-8-14-21-36)47-31-43(5)38(40(46-29-15-28-45)32-16-9-6-10-17-32)26-27-42(4)37-24-23-34(44)30-33(37)22-25-39(42)43/h6-14,16-21,23-24,28,30,38-40H,15,22,25-27,29,31H2,1-5H3/t38-,39-,40?,42-,43-/m1/s1
• InChIKey: VRHZCMJTRQBTEO-PMQZMRFUSA-N
• XLogP: 9.61
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.87
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]propanal (CID 89407039) is 3-[[(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]propanal.

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

The canonical SMILES for 3-[[(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]propanal is CC(C)(C)[Si](OC[C@]1(C)[C@@H](C(OCCC=O)c2ccccc2)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12)(c1ccccc1)c1ccccc1.

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

The InChIKey is VRHZCMJTRQBTEO-PMQZMRFUSA-N. The full InChI is InChI=1S/C43H51BrO3Si/c1-41(2,3)48(35-18-11-7-12-19-35,36-20-13-8-14-21-36)47-31-43(5)38(40(46-29-15-28-45)32-16-9-6-10-17-32)26-27-42(4)37-24-23-34(44)30-33(37)22-25-39(42)43/h6-14,16-21,23-24,28,30,38-40H,15,22,25-27,29,31H2,1-5H3/t38-,39-,40?,42-,43-/m1/s1.

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

3-[[(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]propanal has a molecular weight of 723.87 g/mol, XLogP of 9.61, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]propanal is sourced from PubChem (CID 89407039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).