(4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C18H31BrO2Si — CID 10905169

IUPAC(4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](Br)C2=CC(=O)CC[C@@]21C
InChIInChI=1S/C18H31BrO2Si/c1-12-16(21-22(6,7)17(2,3)4)11-15(19)14-10-13(20)8-9-18(12,14)5/h10,12,15-16H,8-9,11H2,1-7H3/t12-,15-,16-,18+/m0/s1
InChIKeyLASRLPRDDQCLNX-VYSRMENRSA-N
MW387.43 g/mol
LogP5.48
Rot. Bonds2

About (4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 10905169) has the molecular formula C18H31BrO2Si and a molecular weight of 387.43 g/mol. Its IUPAC name is (4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID10905169
Molecular FormulaC18H31BrO2Si
Molecular Weight387.43 g/mol
Exact Mass386.13
IUPAC Name(4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](Br)C2=CC(=O)CC[C@@]21C
InChIInChI=1S/C18H31BrO2Si/c1-12-16(21-22(6,7)17(2,3)4)11-15(19)14-10-13(20)8-9-18(12,14)5/h10,12,15-16H,8-9,11H2,1-7H3/t12-,15-,16-,18+/m0/s1
InChIKeyLASRLPRDDQCLNX-VYSRMENRSA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.43
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10902926
(8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134813500
(6R,8S,9S,10R,13S,14R)-6-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 159450314
(1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 10072268
cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 15109329
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
methyl (6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexene-1-carboxylate
CID 134964315
(4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 15835326
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
(2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one
CID 162122260
(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 10905169) is (4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](Br)C2=CC(=O)CC[C@@]21C.
What is the InChIKey of (4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is LASRLPRDDQCLNX-VYSRMENRSA-N. The full InChI is InChI=1S/C18H31BrO2Si/c1-12-16(21-22(6,7)17(2,3)4)11-15(19)14-10-13(20)8-9-18(12,14)5/h10,12,15-16H,8-9,11H2,1-7H3/t12-,15-,16-,18+/m0/s1.
What are the key properties of (4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 387.43 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 10905169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).