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

C24H42O3Si — CID 10250799

IUPACethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
SMILESC/C=C/[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@@H](C(=O)OCC)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C24H42O3Si/c1-10-14-24(7)15-18-13-12-17(3)20(22(25)26-11-2)21(18)19(16-24)27-28(8,9)23(4,5)6/h10,12-14,17-21H,11,15-16H2,1-9H3/b14-10+/t17-,18-,19-,20-,21+,24-/m0/s1
InChIKeyLJHGQKAOKZWCET-QEQIKPGMSA-N
MW406.68 g/mol
LogP6.37
Rot. Bonds5

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

ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate (PubChem CID 10250799) has the molecular formula C24H42O3Si and a molecular weight of 406.68 g/mol. Its IUPAC name is ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
PubChem CID10250799
Molecular FormulaC24H42O3Si
Molecular Weight406.68 g/mol
Exact Mass406.29
IUPAC Nameethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
SMILESC/C=C/[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@@H](C(=O)OCC)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C24H42O3Si/c1-10-14-24(7)15-18-13-12-17(3)20(22(25)26-11-2)21(18)19(16-24)27-28(8,9)23(4,5)6/h10,12-14,17-21H,11,15-16H2,1-9H3/b14-10+/t17-,18-,19-,20-,21+,24-/m0/s1
InChIKeyLJHGQKAOKZWCET-QEQIKPGMSA-N
XLogP6.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate with MolForge

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Related Compounds

(4S,6Z,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,8,8a,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 16120631
ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 71546756
methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate
CID 72958846
tert-butyl 2-[(1S,2R,6S)-2-ethenyl-2,6-dimethyl-6-trimethylsilyloxycyclohexyl]acetate
CID 122217763
ethyl (1S,2S,6R,7R,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-ene-7-carboxylate
CID 122373634
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
methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 134866504
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxoheptanoate
CID 134922375
ethyl 2-[(1R,2R,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-2-[(Z)-prop-1-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate
CID 164671697
methyl 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]propanoate
CID 10047077
[(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
1-Formyl-8-(triisopropylsilyl)oxy-2-methyl-1beta,2alpha,(4A)alpha,5,6,7,8beta,(8A)beta-octahydronaphthalene
CID 10405647

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate (CID 10250799) is ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate is C/C=C/[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@@H](C(=O)OCC)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The InChIKey is LJHGQKAOKZWCET-QEQIKPGMSA-N. The full InChI is InChI=1S/C24H42O3Si/c1-10-14-24(7)15-18-13-12-17(3)20(22(25)26-11-2)21(18)19(16-24)27-28(8,9)23(4,5)6/h10,12-14,17-21H,11,15-16H2,1-9H3/b14-10+/t17-,18-,19-,20-,21+,24-/m0/s1.
What are the key properties of ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate has a molecular weight of 406.68 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 10250799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).