(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]-phenylmethanol

C33H49BrO2Si — CID 24897377

IUPAC(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]-phenylmethanol
SMILESCC(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
InChIInChI=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
InChIKeyZWQSCKWGWSMTCM-IZDBAANZSA-N
MW585.74 g/mol
LogP9.61
Rot. Bonds8

About (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]-phenylmethanol

(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]-phenylmethanol (PubChem CID 24897377) has the molecular formula C33H49BrO2Si and a molecular weight of 585.74 g/mol. Its IUPAC name is (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]-phenylmethanol.

Molecular Properties

Compound Name(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]-phenylmethanol
PubChem CID24897377
Molecular FormulaC33H49BrO2Si
Molecular Weight585.74 g/mol
Exact Mass584.27
IUPAC Name(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]-phenylmethanol
SMILESCC(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
InChIInChI=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
InChIKeyZWQSCKWGWSMTCM-IZDBAANZSA-N
XLogP9.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.74
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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]-phenylmethanol?
The IUPAC name of (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]-phenylmethanol (CID 24897377) is (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]-phenylmethanol.
What is the SMILES notation for (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]-phenylmethanol?
The canonical SMILES for (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]-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,10aR)-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-IZDBAANZSA-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,10aR)-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,10aR)-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,10aR)-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 24897377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).