[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate

C36H64O6Si2 — CID 22856166

IUPAC[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21
InChIInChI=1S/C36H64O6Si2/c1-13-14-15-16-32(37)40-31-23-28(41-43(9,10)35(3,4)5)21-26-18-17-25(2)30(34(26)31)20-19-27-22-29(24-33(38)39-27)42-44(11,12)36(6,7)8/h17-18,21,25,27-31,34H,13-16,19-20,22-24H2,1-12H3/t25-,27-,28+,29+,30-,31-,34-/m0/s1
InChIKeyBEGMBKSQUVDTIC-HLQKHMSMSA-N
MW649.07 g/mol
LogP9.51
Rot. Bonds12

About [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate

[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate (PubChem CID 22856166) has the molecular formula C36H64O6Si2 and a molecular weight of 649.07 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate
PubChem CID22856166
Molecular FormulaC36H64O6Si2
Molecular Weight649.07 g/mol
Exact Mass648.42
IUPAC Name[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21
InChIInChI=1S/C36H64O6Si2/c1-13-14-15-16-32(37)40-31-23-28(41-43(9,10)35(3,4)5)21-26-18-17-25(2)30(34(26)31)20-19-27-22-29(24-33(38)39-27)42-44(11,12)36(6,7)8/h17-18,21,25,27-31,34H,13-16,19-20,22-24H2,1-12H3/t25-,27-,28+,29+,30-,31-,34-/m0/s1
InChIKeyBEGMBKSQUVDTIC-HLQKHMSMSA-N
XLogP9.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.07
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate?
The IUPAC name of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate (CID 22856166) is [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate.
What is the SMILES notation for [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate?
The canonical SMILES for [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate is CCCCCC(=O)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate?
The InChIKey is BEGMBKSQUVDTIC-HLQKHMSMSA-N. The full InChI is InChI=1S/C36H64O6Si2/c1-13-14-15-16-32(37)40-31-23-28(41-43(9,10)35(3,4)5)21-26-18-17-25(2)30(34(26)31)20-19-27-22-29(24-33(38)39-27)42-44(11,12)36(6,7)8/h17-18,21,25,27-31,34H,13-16,19-20,22-24H2,1-12H3/t25-,27-,28+,29+,30-,31-,34-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate?
[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate has a molecular weight of 649.07 g/mol, XLogP of 9.51, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] hexanoate is sourced from PubChem (CID 22856166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).