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

C36H62O7Si — CID 54164599

IUPAC[(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCOC(=O)CCC1=C[C@@H](C)[C@H](CC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)[C@H]2[C@@H](OC(=O)C(C)(C)CC)C[C@@H](C)C[C@H]12
InChIInChI=1S/C36H62O7Si/c1-12-36(8,9)34(39)42-30-19-23(3)18-29-25(14-17-31(37)40-13-2)20-24(4)28(33(29)30)16-15-26-21-27(22-32(38)41-26)43-44(10,11)35(5,6)7/h20,23-24,26-30,33H,12-19,21-22H2,1-11H3/t23-,24+,26+,27+,28-,29+,30-,33+/m0/s1
InChIKeyOQTMEEITBWRGBY-BZLIRELNSA-N
MW634.97 g/mol
LogP8.41
Rot. Bonds12

About [(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-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]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 54164599) has the molecular formula C36H62O7Si and a molecular weight of 634.97 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]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-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]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID54164599
Molecular FormulaC36H62O7Si
Molecular Weight634.97 g/mol
Exact Mass634.43
IUPAC Name[(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCOC(=O)CCC1=C[C@@H](C)[C@H](CC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)[C@H]2[C@@H](OC(=O)C(C)(C)CC)C[C@@H](C)C[C@H]12
InChIInChI=1S/C36H62O7Si/c1-12-36(8,9)34(39)42-30-19-23(3)18-29-25(14-17-31(37)40-13-2)20-24(4)28(33(29)30)16-15-26-21-27(22-32(38)41-26)43-44(10,11)35(5,6)7/h20,23-24,26-30,33H,12-19,21-22H2,1-11H3/t23-,24+,26+,27+,28-,29+,30-,33+/m0/s1
InChIKeyOQTMEEITBWRGBY-BZLIRELNSA-N
XLogP8.41
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.97
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-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]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-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]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 54164599) is [(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-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]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-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]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCOC(=O)CCC1=C[C@@H](C)[C@H](CC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)[C@H]2[C@@H](OC(=O)C(C)(C)CC)C[C@@H](C)C[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]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is OQTMEEITBWRGBY-BZLIRELNSA-N. The full InChI is InChI=1S/C36H62O7Si/c1-12-36(8,9)34(39)42-30-19-23(3)18-29-25(14-17-31(37)40-13-2)20-24(4)28(33(29)30)16-15-26-21-27(22-32(38)41-26)43-44(10,11)35(5,6)7/h20,23-24,26-30,33H,12-19,21-22H2,1-11H3/t23-,24+,26+,27+,28-,29+,30-,33+/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]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-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]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 634.97 g/mol, XLogP of 8.41, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 54164599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).