[(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate

C23H40O3Si — CID 134979622

IUPAC[(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESC[C@H]1CC=C2C=CC[C@H](OC(=O)C(C)(C)C)[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H40O3Si/c1-16-13-14-17-11-10-12-19(26-21(24)22(2,3)4)20(17)18(16)15-25-27(8,9)23(5,6)7/h10-11,14,16,18-20H,12-13,15H2,1-9H3/t16-,18-,19-,20-/m0/s1
InChIKeyKRSOWIDJWOKYEZ-LEAZDLGRSA-N
MW392.66 g/mol
LogP6.12
Rot. Bonds4

About [(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate

[(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate (PubChem CID 134979622) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is [(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
PubChem CID134979622
Molecular FormulaC23H40O3Si
Molecular Weight392.66 g/mol
Exact Mass392.27
IUPAC Name[(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESC[C@H]1CC=C2C=CC[C@H](OC(=O)C(C)(C)C)[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H40O3Si/c1-16-13-14-17-11-10-12-19(26-21(24)22(2,3)4)20(17)18(16)15-25-27(8,9)23(5,6)7/h10-11,14,16,18-20H,12-13,15H2,1-9H3/t16-,18-,19-,20-/m0/s1
InChIKeyKRSOWIDJWOKYEZ-LEAZDLGRSA-N
XLogP6.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.66
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
CID 134979447
[(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl 2,2-dimethylpropanoate
CID 10320852
[(1S,7S,8S,8aR)-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 10432294
(8-Tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate
CID 20805099
(8-Ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2,2-dimethylbutanoate
CID 23499832
[(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 54132163
[(1S,3R,7S,8S,8aR)-8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 57855504
[(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 57952025
[(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 58461615
[(1S,7S)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 58461633
[(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 58461652
[(1S,3S,8S,8aR)-3,7-dimethyl-8-(3-methylbutyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 58838593

Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate (CID 134979622) is [(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate is C[C@H]1CC=C2C=CC[C@H](OC(=O)C(C)(C)C)[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The InChIKey is KRSOWIDJWOKYEZ-LEAZDLGRSA-N. The full InChI is InChI=1S/C23H40O3Si/c1-16-13-14-17-11-10-12-19(26-21(24)22(2,3)4)20(17)18(16)15-25-27(8,9)23(5,6)7/h10-11,14,16,18-20H,12-13,15H2,1-9H3/t16-,18-,19-,20-/m0/s1.
What are the key properties of [(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
[(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate has a molecular weight of 392.66 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134979622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).