[(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C31H54O4Si — CID 89186815

IUPAC[(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCC[C@H](CC(=O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)C(C)(C)CC)C=C[C@@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H54O4Si/c1-12-25(35-36(10,11)30(5,6)7)20-24(32)16-17-26-22(4)14-15-23-18-21(3)19-27(28(23)26)34-29(33)31(8,9)13-2/h14-15,18,21-22,25-28H,12-13,16-17,19-20H2,1-11H3/t21-,22-,25+,26-,27-,28-/m0/s1
InChIKeyOQMNXQWNWQIXOD-KTEPXGGLSA-N
MW518.86 g/mol
LogP8.28
Rot. Bonds11

About [(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 89186815) has the molecular formula C31H54O4Si and a molecular weight of 518.86 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID89186815
Molecular FormulaC31H54O4Si
Molecular Weight518.86 g/mol
Exact Mass518.38
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCC[C@H](CC(=O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)C(C)(C)CC)C=C[C@@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H54O4Si/c1-12-25(35-36(10,11)30(5,6)7)20-24(32)16-17-26-22(4)14-15-23-18-21(3)19-27(28(23)26)34-29(33)31(8,9)13-2/h14-15,18,21-22,25-28H,12-13,16-17,19-20H2,1-11H3/t21-,22-,25+,26-,27-,28-/m0/s1
InChIKeyOQMNXQWNWQIXOD-KTEPXGGLSA-N
XLogP8.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.86
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 89186815) is [(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CC[C@H](CC(=O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)C(C)(C)CC)C=C[C@@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is OQMNXQWNWQIXOD-KTEPXGGLSA-N. The full InChI is InChI=1S/C31H54O4Si/c1-12-25(35-36(10,11)30(5,6)7)20-24(32)16-17-26-22(4)14-15-23-18-21(3)19-27(28(23)26)34-29(33)31(8,9)13-2/h14-15,18,21-22,25-28H,12-13,16-17,19-20H2,1-11H3/t21-,22-,25+,26-,27-,28-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 518.86 g/mol, XLogP of 8.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89186815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).