[(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 68507697

IUPAC[(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(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-JJJDLWIQSA-N
MW667.80 g/mol
LogP8.92
Rot. Bonds7

About [(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

[(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 68507697) has the molecular formula C40H47BrO2Si and a molecular weight of 667.80 g/mol. Its IUPAC name is [(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[(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 CID68507697
Molecular FormulaC40H47BrO2Si
Molecular Weight667.80 g/mol
Exact Mass666.25
IUPAC Name[(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(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-JJJDLWIQSA-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 [(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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Related Compounds

1-Naphthalenol, 3-(4'-bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-
CID 92048
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CID 90669669
[17-Bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol
CID 134864958
(2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
CID 24897376
2,6-Dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol
CID 134940667
(2S,4S)-4-[(R)-[(1S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
CID 135067918
(R)-[(1S,2S,4aS,10aR)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol
CID 139038692
(R)-[(1R,2R,4aR,10aS)-7-bromo-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol
CID 139038693
bis((1R,2S)-6,7-dibromo-2-propan-2-yl-1,2-dihydronaphthalen-1-ol);bis((1S,2R)-6,7-dibromo-2-propan-2-yl-1,2-dihydronaphthalen-1-ol)
CID 139191506
(Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol
CID 162402078
Benzo(a)pyrene-7,8-diol, 6-bromo-7,8-dihydro-, (7R-trans)-
CID 187424
6-Bromo-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol
CID 10594063

Frequently Asked Questions

What is the IUPAC name of [(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 [(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 68507697) is [(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 [(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 [(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(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 [(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-JJJDLWIQSA-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 [(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?
[(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 [(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 68507697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).