(1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one

C35H61BrO2Si — CID 11028534

IUPAC(1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESCC1(C)CCC(CC[C@@]2(C)C(=O)CC[C@@H]3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]4CC[C@]32C)=C(Br)C1
InChIInChI=1S/C35H61BrO2Si/c1-30(2,3)39(11,12)38-29-18-20-33(8)26(32(29,6)7)17-22-34(9)27(33)13-14-28(37)35(34,10)21-16-24-15-19-31(4,5)23-25(24)36/h26-27,29H,13-23H2,1-12H3/t26-,27+,29-,33-,34+,35-/m0/s1
InChIKeyWNUQBFNHDQJTCA-ILOTUDJZSA-N
MW621.86 g/mol
LogP11.24
Rot. Bonds5

About (1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one

(1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one (PubChem CID 11028534) has the molecular formula C35H61BrO2Si and a molecular weight of 621.86 g/mol. Its IUPAC name is (1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
PubChem CID11028534
Molecular FormulaC35H61BrO2Si
Molecular Weight621.86 g/mol
Exact Mass620.36
IUPAC Name(1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESCC1(C)CCC(CC[C@@]2(C)C(=O)CC[C@@H]3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]4CC[C@]32C)=C(Br)C1
InChIInChI=1S/C35H61BrO2Si/c1-30(2,3)39(11,12)38-29-18-20-33(8)26(32(29,6)7)17-22-34(9)27(33)13-14-28(37)35(34,10)21-16-24-15-19-31(4,5)23-25(24)36/h26-27,29H,13-23H2,1-12H3/t26-,27+,29-,33-,34+,35-/m0/s1
InChIKeyWNUQBFNHDQJTCA-ILOTUDJZSA-N
XLogP11.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.86
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The IUPAC name of (1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one (CID 11028534) is (1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one.
What is the SMILES notation for (1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The canonical SMILES for (1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one is CC1(C)CCC(CC[C@@]2(C)C(=O)CC[C@@H]3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]4CC[C@]32C)=C(Br)C1.
What is the InChIKey of (1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The InChIKey is WNUQBFNHDQJTCA-ILOTUDJZSA-N. The full InChI is InChI=1S/C35H61BrO2Si/c1-30(2,3)39(11,12)38-29-18-20-33(8)26(32(29,6)7)17-22-34(9)27(33)13-14-28(37)35(34,10)21-16-24-15-19-31(4,5)23-25(24)36/h26-27,29H,13-23H2,1-12H3/t26-,27+,29-,33-,34+,35-/m0/s1.
What are the key properties of (1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
(1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one has a molecular weight of 621.86 g/mol, XLogP of 11.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one is sourced from PubChem (CID 11028534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).