[(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate

C30H50O6Si — CID 11124338

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-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2CC(=O)[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/C30H50O6Si/c1-10-19(3)29(33)35-26-14-18(2)13-21-15-25(31)20(4)24(28(21)26)12-11-22-16-23(17-27(32)34-22)36-37(8,9)30(5,6)7/h13,18-20,22-24,26,28H,10-12,14-17H2,1-9H3/t18-,19-,20+,22+,23+,24-,26-,28-/m0/s1
InChIKeyKSHPFDWUKDUDJK-WXDURPFQSA-N
MW534.81 g/mol
LogP6.63
Rot. Bonds8

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-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 11124338) has the molecular formula C30H50O6Si and a molecular weight of 534.81 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-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate.

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-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID11124338
Molecular FormulaC30H50O6Si
Molecular Weight534.81 g/mol
Exact Mass534.34
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-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2CC(=O)[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/C30H50O6Si/c1-10-19(3)29(33)35-26-14-18(2)13-21-15-25(31)20(4)24(28(21)26)12-11-22-16-23(17-27(32)34-22)36-37(8,9)30(5,6)7/h13,18-20,22-24,26,28H,10-12,14-17H2,1-9H3/t18-,19-,20+,22+,23+,24-,26-,28-/m0/s1
InChIKeyKSHPFDWUKDUDJK-WXDURPFQSA-N
XLogP6.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.81
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 15222200
(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
methyl (1S,2S,3R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxo-3-propan-2-ylcyclohexane-1-carboxylate
CID 10885746
[(1S,3R,5S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-5-hydroxy-3,7-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 134887239
[(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1S,4aS,4bR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
CID 11071568
[(2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropyl] (1R,4aR,4bS,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
CID 23242895
(4R,6R)-6-[2-[(1S,2S,6S,8aR)-2,6-dimethyl-8-trimethylsilyloxy-1,2,6,8a-tetrahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 10006339

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-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate?
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-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate (CID 11124338) 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-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate.
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-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate?
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-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2CC(=O)[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-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is KSHPFDWUKDUDJK-WXDURPFQSA-N. The full InChI is InChI=1S/C30H50O6Si/c1-10-19(3)29(33)35-26-14-18(2)13-21-15-25(31)20(4)24(28(21)26)12-11-22-16-23(17-27(32)34-22)36-37(8,9)30(5,6)7/h13,18-20,22-24,26,28H,10-12,14-17H2,1-9H3/t18-,19-,20+,22+,23+,24-,26-,28-/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-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 534.81 g/mol, XLogP of 6.63, 8 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-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 11124338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).