(5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one

C24H46O2Si — CID 11257930

IUPAC(5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one
SMILESCC(=O)CC[C@H](C)CC[C@@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C24H46O2Si/c1-17(11-12-18(2)25)13-14-24(8)16-20(19-15-21(24)23(19,6)7)26-27(9,10)22(3,4)5/h17,19-21H,11-16H2,1-10H3/t17-,19+,20-,21+,24-/m0/s1
InChIKeyKUNAECLVSARDBK-ZEWLNRLRSA-N
MW394.72 g/mol
LogP7.23
Rot. Bonds8

About (5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one

(5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one (PubChem CID 11257930) has the molecular formula C24H46O2Si and a molecular weight of 394.72 g/mol. Its IUPAC name is (5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one.

Molecular Properties

Compound Name(5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one
PubChem CID11257930
Molecular FormulaC24H46O2Si
Molecular Weight394.72 g/mol
Exact Mass394.33
IUPAC Name(5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one
SMILESCC(=O)CC[C@H](C)CC[C@@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C24H46O2Si/c1-17(11-12-18(2)25)13-14-24(8)16-20(19-15-21(24)23(19,6)7)26-27(9,10)22(3,4)5/h17,19-21H,11-16H2,1-10H3/t17-,19+,20-,21+,24-/m0/s1
InChIKeyKUNAECLVSARDBK-ZEWLNRLRSA-N
XLogP7.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.72
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one with MolForge

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Related Compounds

(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 10572730
(4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal
CID 11234370
(5R,6R,9S,10R)-3,6-dimethyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]decan-4-one
CID 25022876
(3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one
CID 122378286
(4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,8a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 134874795
(3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
CID 134955928
(5S,6S,9R,10S)-3,6-dimethyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]decan-4-one
CID 135014472
1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone
CID 135018526
(5R,6R,9S,10R)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]decan-4-one
CID 135019404
(4aSR,8SR,8aSR)-8-((tert-butyldimethylsilyl)oxy)-4a-methyloctahydronaphthalen-1(2H)-one
CID 139192392
(3aR,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
CID 155935116
(4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 164673506

Frequently Asked Questions

What is the IUPAC name of (5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one?
The IUPAC name of (5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one (CID 11257930) is (5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one.
What is the SMILES notation for (5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one?
The canonical SMILES for (5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one is CC(=O)CC[C@H](C)CC[C@@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one?
The InChIKey is KUNAECLVSARDBK-ZEWLNRLRSA-N. The full InChI is InChI=1S/C24H46O2Si/c1-17(11-12-18(2)25)13-14-24(8)16-20(19-15-21(24)23(19,6)7)26-27(9,10)22(3,4)5/h17,19-21H,11-16H2,1-10H3/t17-,19+,20-,21+,24-/m0/s1.
What are the key properties of (5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one?
(5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one has a molecular weight of 394.72 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-5-methylheptan-2-one is sourced from PubChem (CID 11257930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).