[(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C34H60O6Si2 — CID 10394106

IUPAC[(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-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(O[Si](C)(C)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]21
InChIInChI=1S/C34H60O6Si2/c1-14-34(7,8)32(36)38-29-18-22(2)17-24-19-28(40-41(9,10)11)23(3)27(31(24)29)16-15-25-20-26(21-30(35)37-25)39-42(12,13)33(4,5)6/h17,19,22-23,25-27,29,31H,14-16,18,20-21H2,1-13H3/t22-,23+,25+,26+,27-,29-,31-/m0/s1
InChIKeySQDNPISNQJPQID-JEOAPVKRSA-N
MW621.02 g/mol
LogP8.79
Rot. Bonds10

About [(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 10394106) has the molecular formula C34H60O6Si2 and a molecular weight of 621.02 g/mol. Its IUPAC name is [(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID10394106
Molecular FormulaC34H60O6Si2
Molecular Weight621.02 g/mol
Exact Mass620.39
IUPAC Name[(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-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(O[Si](C)(C)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]21
InChIInChI=1S/C34H60O6Si2/c1-14-34(7,8)32(36)38-29-18-22(2)17-24-19-28(40-41(9,10)11)23(3)27(31(24)29)16-15-25-20-26(21-30(35)37-25)39-42(12,13)33(4,5)6/h17,19,22-23,25-27,29,31H,14-16,18,20-21H2,1-13H3/t22-,23+,25+,26+,27-,29-,31-/m0/s1
InChIKeySQDNPISNQJPQID-JEOAPVKRSA-N
XLogP8.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.02
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

Acetyl simvastatin
CID 11812557
Lovastatin Diol Lactone 4-tert-Butyldimethylsilyl Ether
CID 10961059
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 9936902
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 11318342
3-Hydroxysimvastatin
CID 71588003
Lovastatin, trimethylsilyl deriv.
CID 10227471
Simvastatin, TMS derivative
CID 91723326
(1S,3S,7S,8S,8aR)-3-{[tert-Butyl(dimethyl)silyl]oxy}-8-{2-[(2R,4R)-4-{[tert-butyl(dimethyl)silyl]oxy}-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
CID 15223763
tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate
CID 57342058
methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415230
methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415231
methyl (2S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415232

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 10394106) is [(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-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(O[Si](C)(C)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]21.
What is the InChIKey of [(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is SQDNPISNQJPQID-JEOAPVKRSA-N. The full InChI is InChI=1S/C34H60O6Si2/c1-14-34(7,8)32(36)38-29-18-22(2)17-24-19-28(40-41(9,10)11)23(3)27(31(24)29)16-15-25-20-26(21-30(35)37-25)39-42(12,13)33(4,5)6/h17,19,22-23,25-27,29,31H,14-16,18,20-21H2,1-13H3/t22-,23+,25+,26+,27-,29-,31-/m0/s1.
What are the key properties of [(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 621.02 g/mol, XLogP of 8.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-trimethylsilyloxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 10394106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).