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

C35H61NO5Si — CID 11753731

IUPAC[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@H](CC(=O)N3CCCC3)O[Si](C)(C)C(C)(C)C)[C@H]21
InChIInChI=1S/C35H61NO5Si/c1-11-35(7,8)33(39)40-30-21-24(2)20-26-15-14-25(3)29(32(26)30)17-16-27(37)22-28(41-42(9,10)34(4,5)6)23-31(38)36-18-12-13-19-36/h14-15,20,24-25,27-30,32,37H,11-13,16-19,21-23H2,1-10H3/t24-,25-,27+,28+,29-,30-,32-/m0/s1
InChIKeyPPPOHHFGRJFOMO-ZCUTYBCMSA-N
MW603.96 g/mol
LogP7.67
Rot. Bonds12

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

[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 11753731) has the molecular formula C35H61NO5Si and a molecular weight of 603.96 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-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-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID11753731
Molecular FormulaC35H61NO5Si
Molecular Weight603.96 g/mol
Exact Mass603.43
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@H](CC(=O)N3CCCC3)O[Si](C)(C)C(C)(C)C)[C@H]21
InChIInChI=1S/C35H61NO5Si/c1-11-35(7,8)33(39)40-30-21-24(2)20-26-15-14-25(3)29(32(26)30)17-16-27(37)22-28(41-42(9,10)34(4,5)6)23-31(38)36-18-12-13-19-36/h14-15,20,24-25,27-30,32,37H,11-13,16-19,21-23H2,1-10H3/t24-,25-,27+,28+,29-,30-,32-/m0/s1
InChIKeyPPPOHHFGRJFOMO-ZCUTYBCMSA-N
XLogP7.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.96
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 10304268
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(dimethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59069766
methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 11048644
[8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 10164831
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 58942061
[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 130319879
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 90696992
7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 19365364
(2S,3S,4S,5R,6S)-6-[(3S,5S)-7-[(1R,2R,6S,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139025227
(6R,8R)-10-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2-[3-(diaminomethylideneamino)propyl]-6,8-dihydroxy-4-oxodecanoic acid
CID 58329094
[(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 123945925
[(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59996496

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-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-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 11753731) is [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-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-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-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-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@H](CC(=O)N3CCCC3)O[Si](C)(C)C(C)(C)C)[C@H]21.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is PPPOHHFGRJFOMO-ZCUTYBCMSA-N. The full InChI is InChI=1S/C35H61NO5Si/c1-11-35(7,8)33(39)40-30-21-24(2)20-26-15-14-25(3)29(32(26)30)17-16-27(37)22-28(41-42(9,10)34(4,5)6)23-31(38)36-18-12-13-19-36/h14-15,20,24-25,27-30,32,37H,11-13,16-19,21-23H2,1-10H3/t24-,25-,27+,28+,29-,30-,32-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 603.96 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxo-7-pyrrolidin-1-ylheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 11753731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).