(4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one

C30H54O5Si2 — CID 67838141

IUPAC(4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
SMILESC[C@H]1C=CC2=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C30H54O5Si2/c1-20-12-13-21-16-23(34-36(8,9)29(2,3)4)18-26(31)28(21)25(20)15-14-22-17-24(19-27(32)33-22)35-37(10,11)30(5,6)7/h12-13,16,20,22-26,28,31H,14-15,17-19H2,1-11H3/t20-,22+,23+,24+,25-,26+,28-/m0/s1
InChIKeyIMFPBWYNVCYKKK-WASQYMQQSA-N
MW550.93 g/mol
LogP7.38
Rot. Bonds7

About (4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one

(4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one (PubChem CID 67838141) has the molecular formula C30H54O5Si2 and a molecular weight of 550.93 g/mol. Its IUPAC name is (4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
PubChem CID67838141
Molecular FormulaC30H54O5Si2
Molecular Weight550.93 g/mol
Exact Mass550.35
IUPAC Name(4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
SMILESC[C@H]1C=CC2=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C30H54O5Si2/c1-20-12-13-21-16-23(34-36(8,9)29(2,3)4)18-26(31)28(21)25(20)15-14-22-17-24(19-27(32)33-22)35-37(10,11)30(5,6)7/h12-13,16,20,22-26,28,31H,14-15,17-19H2,1-11H3/t20-,22+,23+,24+,25-,26+,28-/m0/s1
InChIKeyIMFPBWYNVCYKKK-WASQYMQQSA-N
XLogP7.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.93
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one with MolForge

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Related Compounds

(4R,6R)-6-[2-[(1S,2S,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 57015050
(6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 45039440
[(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] 2,2-dimethylpropanoate
CID 22856161
[(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] 2-ethoxy-2-methylpropanoate
CID 67730991
[(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] 3-methyl-2-propan-2-ylbutanoate
CID 67640408
[(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
4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[6-[tert-butyl(dimethyl)silyl]oxy-8-(2-ethyl-2-methylpentoxy)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one
CID 67812885
[(1S,3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 59767982
[(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] 1-methylcyclopentane-1-carboxylate
CID 15670513
tert-butyl-chloro-dimethylsilane;4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one;4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one;1H-imidazole;methane
CID 157125083
[(1R,2R,3S,7S,8S,8aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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 10484787
(4R,6R)-6-[2-[(1S,2R,8S,8aR)-2-methyl-8-(2-propylpentoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 67793287

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one (CID 67838141) is (4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one is C[C@H]1C=CC2=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.
What is the InChIKey of (4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
The InChIKey is IMFPBWYNVCYKKK-WASQYMQQSA-N. The full InChI is InChI=1S/C30H54O5Si2/c1-20-12-13-21-16-23(34-36(8,9)29(2,3)4)18-26(31)28(21)25(20)15-14-22-17-24(19-27(32)33-22)35-37(10,11)30(5,6)7/h12-13,16,20,22-26,28,31H,14-15,17-19H2,1-11H3/t20-,22+,23+,24+,25-,26+,28-/m0/s1.
What are the key properties of (4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
(4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one has a molecular weight of 550.93 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one is sourced from PubChem (CID 67838141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).