[(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate

C30H50O6Si — CID 59350732

IUPAC[(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate
SMILES[2H]C([2H])([2H])C1CC2=CC(=O)[C@H](C)[C@H](CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2C(OC(=O)[C@@H](C)CC)C1
InChIInChI=1S/C30H50O6Si/c1-10-19(3)29(33)35-26-14-18(2)13-21-15-25(31)20(4)24(28(21)26)12-11-22-16-23(17-27(32)34-22)36-37(8,9)30(5,6)7/h15,18-20,22-24,26,28H,10-14,16-17H2,1-9H3/t18?,19-,20+,22?,23+,24-,26?,28-/m0/s1/i2D3
InChIKeyNIKPZIVSUBMLHE-GLWYJAOJSA-N
MW537.83 g/mol
LogP6.63
Rot. Bonds9

About [(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate

[(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 59350732) has the molecular formula C30H50O6Si and a molecular weight of 537.83 g/mol. Its IUPAC name is [(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID59350732
Molecular FormulaC30H50O6Si
Molecular Weight537.83 g/mol
Exact Mass537.36
IUPAC Name[(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate
SMILES[2H]C([2H])([2H])C1CC2=CC(=O)[C@H](C)[C@H](CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2C(OC(=O)[C@@H](C)CC)C1
InChIInChI=1S/C30H50O6Si/c1-10-19(3)29(33)35-26-14-18(2)13-21-15-25(31)20(4)24(28(21)26)12-11-22-16-23(17-27(32)34-22)36-37(8,9)30(5,6)7/h15,18-20,22-24,26,28H,10-14,16-17H2,1-9H3/t18?,19-,20+,22?,23+,24-,26?,28-/m0/s1/i2D3
InChIKeyNIKPZIVSUBMLHE-GLWYJAOJSA-N
XLogP6.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate (CID 59350732) is [(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate is [2H]C([2H])([2H])C1CC2=CC(=O)[C@H](C)[C@H](CCC3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2C(OC(=O)[C@@H](C)CC)C1.
What is the InChIKey of [(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is NIKPZIVSUBMLHE-GLWYJAOJSA-N. The full InChI is InChI=1S/C30H50O6Si/c1-10-19(3)29(33)35-26-14-18(2)13-21-15-25(31)20(4)24(28(21)26)12-11-22-16-23(17-27(32)34-22)36-37(8,9)30(5,6)7/h15,18-20,22-24,26,28H,10-14,16-17H2,1-9H3/t18?,19-,20+,22?,23+,24-,26?,28-/m0/s1/i2D3.
What are the key properties of [(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate?
[(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 537.83 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,8aR)-8-[2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-6-oxo-3-(trideuteriomethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 59350732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).