[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

C20H38O2Si — CID 71545848

IUPAC[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
SMILESC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](CO)[C@@H]12
InChIInChI=1S/C20H38O2Si/c1-13-9-10-16-11-14(2)19(15(3)18(16)17(13)12-21)22-23(7,8)20(4,5)6/h9-10,13-19,21H,11-12H2,1-8H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
InChIKeyYFDKMDKDEBDRJR-PHFHYRSDSA-N
MW338.61 g/mol
LogP5.10
Rot. Bonds3

About [(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (PubChem CID 71545848) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is [(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
PubChem CID71545848
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
SMILESC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](CO)[C@@H]12
InChIInChI=1S/C20H38O2Si/c1-13-9-10-16-11-14(2)19(15(3)18(16)17(13)12-21)22-23(7,8)20(4,5)6/h9-10,13-19,21H,11-12H2,1-8H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
InChIKeyYFDKMDKDEBDRJR-PHFHYRSDSA-N
XLogP5.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.10
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'}

Analyze [(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol with MolForge

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Related Compounds

13beta-Methyl-13-vinylpodocarpa-7-ene-1beta,19-diol
CID 56970840
[(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
(1R,4S,4aS,8aS)-4-(tert-Butyl-dimethylsilyl)oxy-1,4a-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-ol
CID 178308
(1R,4S,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-ol
CID 72191606
(2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol
CID 164674454
(1R,4S,4aS,8aS)-4-(tert-Butyldimethylsilyl)oxy-1,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-ol
CID 178314
(1S,2S,4aR,8R,8aS)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
CID 640664
3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propan-1-ol
CID 10339769
[(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
CID 10405780
(1S,2S,4aS,8R,8aR)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
CID 11805969
(1S,2S,8R)-8-(2-hydroxyethyl)-2-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
CID 22298339
1-Hydroxymethyl-8-(triisopropylsilyl)oxy-2-methyl-1beta-2alpha-(4A)beta,5,6,7,8beta,(8A)beta-octahydronaphthalene
CID 102064412

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The IUPAC name of [(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (CID 71545848) is [(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.
What is the SMILES notation for [(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The canonical SMILES for [(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](CO)[C@@H]12.
What is the InChIKey of [(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The InChIKey is YFDKMDKDEBDRJR-PHFHYRSDSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-13-9-10-16-11-14(2)19(15(3)18(16)17(13)12-21)22-23(7,8)20(4,5)6/h9-10,13-19,21H,11-12H2,1-8H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1.
What are the key properties of [(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol has a molecular weight of 338.61 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 71545848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).