(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol

C21H38O2Si — CID 134865796

IUPAC(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol
SMILESCC1=CCC2=C(C)[C@@H](O)C[C@@H](C(C)C)C2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O2Si/c1-13(2)17-12-18(22)15(4)16-11-10-14(3)20(19(16)17)23-24(8,9)21(5,6)7/h10,13,17-20,22H,11-12H2,1-9H3/t17-,18-,19?,20+/m0/s1
InChIKeyHLTSXAKXIHKCRE-QFJIIPRISA-N
MW350.62 g/mol
LogP5.70
Rot. Bonds3

About (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol

(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol (PubChem CID 134865796) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol
PubChem CID134865796
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol
SMILESCC1=CCC2=C(C)[C@@H](O)C[C@@H](C(C)C)C2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O2Si/c1-13(2)17-12-18(22)15(4)16-11-10-14(3)20(19(16)17)23-24(8,9)21(5,6)7/h10,13,17-20,22H,11-12H2,1-9H3/t17-,18-,19?,20+/m0/s1
InChIKeyHLTSXAKXIHKCRE-QFJIIPRISA-N
XLogP5.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 44583968
(1S,5R,6E,10S)-7-methyl-3-methylidene-10-propan-2-ylcyclodec-6-ene-1,5-diol
CID 163190020
(2S,4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 11426466
[(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
CID 11409360
trans-(1S,2S)-1-(cyclohexen-1-yl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol
CID 11759563
(1R,5S)-2-methyl-5-(2-triethylsilyloxypropan-2-yl)cyclohex-2-en-1-ol
CID 24755010
trans-(1R,2R)-1-(cyclohexen-1-yl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol
CID 101029064
(Z,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylnon-2-en-1-ol
CID 122371221
(1r,4Ar,6r,7r,8z,10s,11z,12as)-11-({[t-butyl-(dimethyl)silyl]oxy}methyl)-1,7-dimethyl-1,4,4a,5,6,7,10,12a-octahydrobenzo[10]annulene-6,7,10-triol
CID 129751485
(1r,4Ar,6s,7s,8z,10s,11z,12as)-11-(t-butyldimethylsilyloxymethyl)-1,7-dimethyl-1,4,4a,5,6,7,10,12a-octahydrobenzo[10]annulene-6,7,10-triol
CID 129757669
4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
CID 134835026
(E,4S,5S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylnon-2-en-1-ol
CID 134883122

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol?
The IUPAC name of (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol (CID 134865796) is (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol.
What is the SMILES notation for (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol?
The canonical SMILES for (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol is CC1=CCC2=C(C)[C@@H](O)C[C@@H](C(C)C)C2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol?
The InChIKey is HLTSXAKXIHKCRE-QFJIIPRISA-N. The full InChI is InChI=1S/C21H38O2Si/c1-13(2)17-12-18(22)15(4)16-11-10-14(3)20(19(16)17)23-24(8,9)21(5,6)7/h10,13,17-20,22H,11-12H2,1-9H3/t17-,18-,19?,20+/m0/s1.
What are the key properties of (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol?
(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol has a molecular weight of 350.62 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol is sourced from PubChem (CID 134865796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).