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

C31H52O6Si — CID 18641886

IUPAC[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](C)CC2=CC(=O)[C@@H](C)[C@@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)C21
InChIInChI=1S/C31H52O6Si/c1-11-31(7,8)29(34)36-26-15-19(2)14-21-16-25(32)20(3)24(28(21)26)13-12-22-17-23(18-27(33)35-22)37-38(9,10)30(4,5)6/h16,19-20,22-24,26,28H,11-15,17-18H2,1-10H3/t19-,20+,22-,23-,24-,26+,28?/m1/s1
InChIKeyJECYXZLDYKZRRR-VSHMOUEPSA-N
MW548.84 g/mol
LogP7.02
Rot. Bonds8

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

[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 18641886) has the molecular formula C31H52O6Si and a molecular weight of 548.84 g/mol. Its IUPAC name is [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID18641886
Molecular FormulaC31H52O6Si
Molecular Weight548.84 g/mol
Exact Mass548.35
IUPAC Name[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](C)CC2=CC(=O)[C@@H](C)[C@@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)C21
InChIInChI=1S/C31H52O6Si/c1-11-31(7,8)29(34)36-26-15-19(2)14-21-16-25(32)20(3)24(28(21)26)13-12-22-17-23(18-27(33)35-22)37-38(9,10)30(4,5)6/h16,19-20,22-24,26,28H,11-15,17-18H2,1-10H3/t19-,20+,22-,23-,24-,26+,28?/m1/s1
InChIKeyJECYXZLDYKZRRR-VSHMOUEPSA-N
XLogP7.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.84
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (CID 18641886) is [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@H](C)CC2=CC(=O)[C@@H](C)[C@@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)C21.
What is the InChIKey of [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is JECYXZLDYKZRRR-VSHMOUEPSA-N. The full InChI is InChI=1S/C31H52O6Si/c1-11-31(7,8)29(34)36-26-15-19(2)14-21-16-25(32)20(3)24(28(21)26)13-12-22-17-23(18-27(33)35-22)37-38(9,10)30(4,5)6/h16,19-20,22-24,26,28H,11-15,17-18H2,1-10H3/t19-,20+,22-,23-,24-,26+,28?/m1/s1.
What are the key properties of [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 548.84 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 18641886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).