[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate

C30H52O4Si — CID 173324085

IUPAC[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate
SMILESCCC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](C(C)(C)C)CC(O[SiH](C)C)O3)[C@H]21
InChIInChI=1S/C30H52O4Si/c1-9-11-21(3)29(31)33-26-13-10-12-22-15-14-20(2)25(28(22)26)17-16-24-18-23(30(4,5)6)19-27(32-24)34-35(7)8/h12,14-15,20-21,23-28,35H,9-11,13,16-19H2,1-8H3/t20-,21-,23+,24+,25-,26-,27?,28-/m0/s1
InChIKeyZZPWHRURSFQINS-UCQRPAGPSA-N
MW504.83 g/mol
LogP7.44
Rot. Bonds9

About [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate

[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate (PubChem CID 173324085) has the molecular formula C30H52O4Si and a molecular weight of 504.83 g/mol. Its IUPAC name is [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate.

Molecular Properties

Compound Name[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate
PubChem CID173324085
Molecular FormulaC30H52O4Si
Molecular Weight504.83 g/mol
Exact Mass504.36
IUPAC Name[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate
SMILESCCC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](C(C)(C)C)CC(O[SiH](C)C)O3)[C@H]21
InChIInChI=1S/C30H52O4Si/c1-9-11-21(3)29(31)33-26-13-10-12-22-15-14-20(2)25(28(22)26)17-16-24-18-23(30(4,5)6)19-27(32-24)34-35(7)8/h12,14-15,20-21,23-28,35H,9-11,13,16-19H2,1-8H3/t20-,21-,23+,24+,25-,26-,27?,28-/m0/s1
InChIKeyZZPWHRURSFQINS-UCQRPAGPSA-N
XLogP7.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.83
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate?
The IUPAC name of [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate (CID 173324085) is [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate.
What is the SMILES notation for [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate?
The canonical SMILES for [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate is CCC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](C(C)(C)C)CC(O[SiH](C)C)O3)[C@H]21.
What is the InChIKey of [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate?
The InChIKey is ZZPWHRURSFQINS-UCQRPAGPSA-N. The full InChI is InChI=1S/C30H52O4Si/c1-9-11-21(3)29(31)33-26-13-10-12-22-15-14-20(2)25(28(22)26)17-16-24-18-23(30(4,5)6)19-27(32-24)34-35(7)8/h12,14-15,20-21,23-28,35H,9-11,13,16-19H2,1-8H3/t20-,21-,23+,24+,25-,26-,27?,28-/m0/s1.
What are the key properties of [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate?
[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate has a molecular weight of 504.83 g/mol, XLogP of 7.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate is sourced from PubChem (CID 173324085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).