[(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

C31H54O6Si — CID 15097710

IUPAC[(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C(=O)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]12
InChIInChI=1S/C31H54O6Si/c1-11-31(7,8)29(34)36-26-15-19(2)14-24-25(32)16-20(3)23(28(24)26)13-12-21-17-22(18-27(33)35-21)37-38(9,10)30(4,5)6/h19-24,26,28H,11-18H2,1-10H3/t19-,20-,21+,22+,23-,24+,26-,28+/m0/s1
InChIKeyFQYRHEBLANGJTC-XVDKDSMWSA-N
MW550.85 g/mol
LogP7.10
Rot. Bonds8

About [(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 15097710) has the molecular formula C31H54O6Si and a molecular weight of 550.85 g/mol. Its IUPAC name is [(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID15097710
Molecular FormulaC31H54O6Si
Molecular Weight550.85 g/mol
Exact Mass550.37
IUPAC Name[(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C(=O)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]12
InChIInChI=1S/C31H54O6Si/c1-11-31(7,8)29(34)36-26-15-19(2)14-24-25(32)16-20(3)23(28(24)26)13-12-21-17-22(18-27(33)35-21)37-38(9,10)30(4,5)6/h19-24,26,28H,11-18H2,1-10H3/t19-,20-,21+,22+,23-,24+,26-,28+/m0/s1
InChIKeyFQYRHEBLANGJTC-XVDKDSMWSA-N
XLogP7.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (CID 15097710) is [(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C(=O)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]12.
What is the InChIKey of [(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is FQYRHEBLANGJTC-XVDKDSMWSA-N. The full InChI is InChI=1S/C31H54O6Si/c1-11-31(7,8)29(34)36-26-15-19(2)14-24-25(32)16-20(3)23(28(24)26)13-12-21-17-22(18-27(33)35-21)37-38(9,10)30(4,5)6/h19-24,26,28H,11-18H2,1-10H3/t19-,20-,21+,22+,23-,24+,26-,28+/m0/s1.
What are the key properties of [(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 550.85 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 15097710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).