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

C40H47BrO2Si — CID 71257183

IUPAC[(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol
SMILESCC(C)(C)[Si](OC[C@]1(C)[C@@H](C(O)c2ccccc2)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H47BrO2Si/c1-38(2,3)44(32-17-11-7-12-18-32,33-19-13-8-14-20-33)43-28-40(5)35(37(42)29-15-9-6-10-16-29)25-26-39(4)34-23-22-31(41)27-30(34)21-24-36(39)40/h6-20,22-23,27,35-37,42H,21,24-26,28H2,1-5H3/t35-,36-,37?,39-,40-/m1/s1
InChIKeySLCVLKXVQCVACY-GPTCWUANSA-N
MW667.80 g/mol
LogP9.00
Rot. Bonds7

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

[(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol (PubChem CID 71257183) has the molecular formula C40H47BrO2Si and a molecular weight of 667.80 g/mol. Its IUPAC name is [(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol.

Molecular Properties

Compound Name[(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol
PubChem CID71257183
Molecular FormulaC40H47BrO2Si
Molecular Weight667.80 g/mol
Exact Mass666.25
IUPAC Name[(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol
SMILESCC(C)(C)[Si](OC[C@]1(C)[C@@H](C(O)c2ccccc2)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H47BrO2Si/c1-38(2,3)44(32-17-11-7-12-18-32,33-19-13-8-14-20-33)43-28-40(5)35(37(42)29-15-9-6-10-16-29)25-26-39(4)34-23-22-31(41)27-30(34)21-24-36(39)40/h6-20,22-23,27,35-37,42H,21,24-26,28H2,1-5H3/t35-,36-,37?,39-,40-/m1/s1
InChIKeySLCVLKXVQCVACY-GPTCWUANSA-N
XLogP9.00
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 ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

[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
(4-Bromo-2,6-dimethylphenyl)-[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]methanol
CID 101349744
3-[4-[[4-(4-Bromophenyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13885338
9,10-Di(2-biphenylyl)-2-bromo-9,10-dihydroanthracene-9,10-diol
CID 20771553
CID 23150371
CID 23150371

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol?
The IUPAC name of [(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol (CID 71257183) is [(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol.
What is the SMILES notation for [(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol?
The canonical SMILES for [(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol is CC(C)(C)[Si](OC[C@]1(C)[C@@H](C(O)c2ccccc2)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol?
The InChIKey is SLCVLKXVQCVACY-GPTCWUANSA-N. The full InChI is InChI=1S/C40H47BrO2Si/c1-38(2,3)44(32-17-11-7-12-18-32,33-19-13-8-14-20-33)43-28-40(5)35(37(42)29-15-9-6-10-16-29)25-26-39(4)34-23-22-31(41)27-30(34)21-24-36(39)40/h6-20,22-23,27,35-37,42H,21,24-26,28H2,1-5H3/t35-,36-,37?,39-,40-/m1/s1.
What are the key properties of [(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol?
[(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol has a molecular weight of 667.80 g/mol, XLogP of 9.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aS,10aR)-7-bromo-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethanol is sourced from PubChem (CID 71257183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).