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

C22H40O4Si — CID 57285152

IUPACethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C2C(O[Si](C)(C)C(C)(C)C)C[C@@](C)(CO)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C22H40O4Si/c1-9-25-20(24)18-15(2)10-11-16-12-22(6,14-23)13-17(19(16)18)26-27(7,8)21(3,4)5/h10-11,15-19,23H,9,12-14H2,1-8H3/t15-,16-,17?,18-,19?,22-/m0/s1
InChIKeyUDYUYBCYWKYFGS-YXHUJXMVSA-N
MW396.64 g/mol
LogP4.79
Rot. Bonds5

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

ethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate (PubChem CID 57285152) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is ethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
PubChem CID57285152
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Nameethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C2C(O[Si](C)(C)C(C)(C)C)C[C@@](C)(CO)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C22H40O4Si/c1-9-25-20(24)18-15(2)10-11-16-12-22(6,14-23)13-17(19(16)18)26-27(7,8)21(3,4)5/h10-11,15-19,23H,9,12-14H2,1-8H3/t15-,16-,17?,18-,19?,22-/m0/s1
InChIKeyUDYUYBCYWKYFGS-YXHUJXMVSA-N
XLogP4.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.64
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate with MolForge

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Related Compounds

ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10482319
ethyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10339053
methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 134835118
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethoxycarbonylcyclopentane-1-carboxylic acid
CID 91256092
1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate
CID 10447272
ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 141450623
ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
CID 102264125
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate
CID 57325559
ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate
CID 11284827
ethyl (1R,2R,5R,6R)-6-hydroxy-5-(hydroxymethyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 15040116
cis-ethyl (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)cyclopentane-1-carboxylate
CID 59619451

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate (CID 57285152) is ethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate is CCOC(=O)[C@@H]1C2C(O[Si](C)(C)C(C)(C)C)C[C@@](C)(CO)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The InChIKey is UDYUYBCYWKYFGS-YXHUJXMVSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-9-25-20(24)18-15(2)10-11-16-12-22(6,14-23)13-17(19(16)18)26-27(7,8)21(3,4)5/h10-11,15-19,23H,9,12-14H2,1-8H3/t15-,16-,17?,18-,19?,22-/m0/s1.
What are the key properties of ethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
ethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate has a molecular weight of 396.64 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 57285152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).