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

C40H47BrO2Si — CID 90870719

IUPAC(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol
SMILESCC1[C@H]([C@H](O)c2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2CCc3cc(Br)ccc3[C@H]2[C@@H]1C
InChIInChI=1S/C40H47BrO2Si/c1-27-28(2)38(39(42)29-15-9-6-10-16-29)36(35-23-21-30-25-31(41)22-24-34(30)37(27)35)26-43-44(40(3,4)5,32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-20,22,24-25,27-28,35-39,42H,21,23,26H2,1-5H3/t27-,28?,35+,36+,37-,38+,39-/m1/s1
InChIKeyBZUZBVFZKAVHFF-LCDNCTTRSA-N
MW667.80 g/mol
LogP8.92
Rot. Bonds7

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

(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol (PubChem CID 90870719) has the molecular formula C40H47BrO2Si and a molecular weight of 667.80 g/mol. Its IUPAC name is (S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol
PubChem CID90870719
Molecular FormulaC40H47BrO2Si
Molecular Weight667.80 g/mol
Exact Mass666.25
IUPAC Name(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol
SMILESCC1[C@H]([C@H](O)c2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2CCc3cc(Br)ccc3[C@H]2[C@@H]1C
InChIInChI=1S/C40H47BrO2Si/c1-27-28(2)38(39(42)29-15-9-6-10-16-29)36(35-23-21-30-25-31(41)22-24-34(30)37(27)35)26-43-44(40(3,4)5,32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-20,22,24-25,27-28,35-39,42H,21,23,26H2,1-5H3/t27-,28?,35+,36+,37-,38+,39-/m1/s1
InChIKeyBZUZBVFZKAVHFF-LCDNCTTRSA-N
XLogP8.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.80
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol?
The IUPAC name of (S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol (CID 90870719) is (S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol.
What is the SMILES notation for (S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol?
The canonical SMILES for (S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol is CC1[C@H]([C@H](O)c2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2CCc3cc(Br)ccc3[C@H]2[C@@H]1C.
What is the InChIKey of (S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol?
The InChIKey is BZUZBVFZKAVHFF-LCDNCTTRSA-N. The full InChI is InChI=1S/C40H47BrO2Si/c1-27-28(2)38(39(42)29-15-9-6-10-16-29)36(35-23-21-30-25-31(41)22-24-34(30)37(27)35)26-43-44(40(3,4)5,32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-20,22,24-25,27-28,35-39,42H,21,23,26H2,1-5H3/t27-,28?,35+,36+,37-,38+,39-/m1/s1.
What are the key properties of (S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol?
(S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol has a molecular weight of 667.80 g/mol, XLogP of 8.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(1S,2S,4R,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]-phenylmethanol is sourced from PubChem (CID 90870719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).