ethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C21H38O3Si — CID 10872266

IUPACethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@H](C)CC(O[Si](C)(C)C(C)(C)C)=C2CCCC[C@@H]21
InChIInChI=1S/C21H38O3Si/c1-9-23-19(22)21(6)15(2)14-18(16-12-10-11-13-17(16)21)24-25(7,8)20(3,4)5/h15,17H,9-14H2,1-8H3/t15-,17+,21+/m1/s1
InChIKeyROCLFTMLYISUQN-KUDFPVQQSA-N
MW366.62 g/mol
LogP6.06
Rot. Bonds4

About ethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

ethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 10872266) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is ethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID10872266
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Nameethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@H](C)CC(O[Si](C)(C)C(C)(C)C)=C2CCCC[C@@H]21
InChIInChI=1S/C21H38O3Si/c1-9-23-19(22)21(6)15(2)14-18(16-12-10-11-13-17(16)21)24-25(7,8)20(3,4)5/h15,17H,9-14H2,1-8H3/t15-,17+,21+/m1/s1
InChIKeyROCLFTMLYISUQN-KUDFPVQQSA-N
XLogP6.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 56.06
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

6-[Tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one
CID 14655758
ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate
CID 10914730
Ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-4-methylcyclohex-3-ene-1-carboxylate
CID 49871243
methyl (1R,2S,4S)-4,6-dimethyl-5-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134905889
ethyl (4aS,8S,8aS)-4,4-dimethyl-1-oxo-6-tri(propan-2-yl)silyloxy-4a,7,8,8a-tetrahydro-3H-isochromene-8-carboxylate
CID 134949646
Ethyl 11-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,3a,6,7,8,9,9b,10-decahydroindeno[4,5-c]chromene-3b-carboxylate
CID 15054805
ethyl 12-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,4,4a,7,8,9,10,10b,11-decahydro-1H-naphtho[1,2-c]chromene-4b-carboxylate
CID 15054806
Ethyl 15-[tert-butyl(dimethyl)silyl]oxy-8-oxo-7-oxatetracyclo[7.7.0.02,6.010,14]hexadeca-2(6),14-diene-9-carboxylate
CID 15054808
Ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-methylpropanoate
CID 10782411
ethyl (1S,2S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10893904
ethyl (1R,2S,4aR,8aS)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10982755
ethyl (1R,2R,4aS,8aS)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11069882

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 10872266) is ethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@@]1(C)[C@H](C)CC(O[Si](C)(C)C(C)(C)C)=C2CCCC[C@@H]21.
What is the InChIKey of ethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is ROCLFTMLYISUQN-KUDFPVQQSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-9-23-19(22)21(6)15(2)14-18(16-12-10-11-13-17(16)21)24-25(7,8)20(3,4)5/h15,17H,9-14H2,1-8H3/t15-,17+,21+/m1/s1.
What are the key properties of ethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
ethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 366.62 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-3,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 10872266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).