(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

C24H46O2Si — CID 10572730

IUPAC(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
SMILESCC(C)[Si](OCC[C@]1(C)[C@H](C)CC[C@]2(C)C(=O)CCC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C24H46O2Si/c1-17(2)27(18(3)4,19(5)6)26-16-15-23(8)20(7)13-14-24(9)21(23)11-10-12-22(24)25/h17-21H,10-16H2,1-9H3/t20-,21+,23-,24+/m1/s1
InChIKeyGPUXMBPVXXVFJO-JSRBNTPPSA-N
MW394.72 g/mol
LogP7.38
Rot. Bonds7

About (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

(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 (PubChem CID 10572730) has the molecular formula C24H46O2Si and a molecular weight of 394.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10572730
Molecular FormulaC24H46O2Si
Molecular Weight394.72 g/mol
Exact Mass394.33
IUPAC Name(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
SMILESCC(C)[Si](OCC[C@]1(C)[C@H](C)CC[C@]2(C)C(=O)CCC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C24H46O2Si/c1-17(2)27(18(3)4,19(5)6)26-16-15-23(8)20(7)13-14-24(9)21(23)11-10-12-22(24)25/h17-21H,10-16H2,1-9H3/t20-,21+,23-,24+/m1/s1
InChIKeyGPUXMBPVXXVFJO-JSRBNTPPSA-N
XLogP7.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.72
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

Androsterone, TBDMSi (3-O)
CID 22211869
Androstan-17-one, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (3alpha,5beta)-
CID 68547084
(-)-(R)-3-(4-((tert-Butyldimethylsilyl)oxy)butyl))-4,4-dimethylcyclohexanone
CID 57336727
(+)-(R)-3-(4-((tert-Butyldimethylsilyl)oxy)butyl)-3-methylcyclohexanone
CID 131746606
Androstan-17-one, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (3beta,5alpha)-
CID 524932
Androstanolone, TBDMSi
CID 6427755
Epiandrosterone, TBDMSi (3-O)
CID 10927608
10-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 77450143
(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
2-[4-[Tert-butyl(dimethyl)silyl]oxybutyl]-2-methylcyclohexan-1-one
CID 11312577
(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
(1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one
CID 134949282

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[Si](OCC[C@]1(C)[C@H](C)CC[C@]2(C)C(=O)CCC[C@@H]12)(C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is GPUXMBPVXXVFJO-JSRBNTPPSA-N. The full InChI is InChI=1S/C24H46O2Si/c1-17(2)27(18(3)4,19(5)6)26-16-15-23(8)20(7)13-14-24(9)21(23)11-10-12-22(24)25/h17-21H,10-16H2,1-9H3/t20-,21+,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.72 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10572730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).