(1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol

C22H42O2Si — CID 10926662

IUPAC(1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@](C)(O)C=C[C@@H]12
InChIInChI=1S/C22H42O2Si/c1-19(2,3)25(8,9)24-16-12-18-21(6)14-10-13-20(4,5)17(21)11-15-22(18,7)23/h11,15,17-18,23H,10,12-14,16H2,1-9H3/t17-,18+,21-,22-/m0/s1
InChIKeyLXQZWUNYKJZDJB-UDKICSLYSA-N
MW366.66 g/mol
LogP6.17
Rot. Bonds4

About (1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol

(1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol (PubChem CID 10926662) has the molecular formula C22H42O2Si and a molecular weight of 366.66 g/mol. Its IUPAC name is (1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol
PubChem CID10926662
Molecular FormulaC22H42O2Si
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Name(1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@](C)(O)C=C[C@@H]12
InChIInChI=1S/C22H42O2Si/c1-19(2,3)25(8,9)24-16-12-18-21(6)14-10-13-20(4,5)17(21)11-15-22(18,7)23/h11,15,17-18,23H,10,12-14,16H2,1-9H3/t17-,18+,21-,22-/m0/s1
InChIKeyLXQZWUNYKJZDJB-UDKICSLYSA-N
XLogP6.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 56.17
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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(3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 5318122
2 beta-Hydroxykolavelool
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(2R,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
CID 5318244
(2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol
CID 5321053
(3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 162994951
(3R)-5-[(1S,2R,4aS,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 163018751
(3S)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 163030384
(3S)-5-[(1S,2R,4aS,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 163190539
(1R,4S,4aS,8aS)-4-(tert-Butyl-dimethylsilyl)oxy-1,4a-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-ol
CID 178308
(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylhex-4-en-3-ol
CID 10595092
(1R,7S)-1-but-3-enyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohept-2-en-1-ol
CID 139255317

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol?
The IUPAC name of (1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol (CID 10926662) is (1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol is CC1(C)CCC[C@]2(C)[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@](C)(O)C=C[C@@H]12.
What is the InChIKey of (1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol?
The InChIKey is LXQZWUNYKJZDJB-UDKICSLYSA-N. The full InChI is InChI=1S/C22H42O2Si/c1-19(2,3)25(8,9)24-16-12-18-21(6)14-10-13-20(4,5)17(21)11-15-22(18,7)23/h11,15,17-18,23H,10,12-14,16H2,1-9H3/t17-,18+,21-,22-/m0/s1.
What are the key properties of (1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol?
(1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol has a molecular weight of 366.66 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4aS,8aS)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 10926662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).