[(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C31H54O7Si — CID 18637404

IUPAC[(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](CO)CC2=C[C@@H](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/C31H54O7Si/c1-10-31(6,7)29(35)37-26-14-20(18-32)13-21-15-25(33)19(2)24(28(21)26)12-11-22-16-23(17-27(34)36-22)38-39(8,9)30(3,4)5/h15,19-20,22-26,28,32-33H,10-14,16-18H2,1-9H3/t19-,20-,22-,23-,24+,25-,26+,28-/m1/s1
InChIKeyCDNRCWIQJJJMFU-HWOJNTBHSA-N
MW566.85 g/mol
LogP5.78
Rot. Bonds9

About [(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 18637404) has the molecular formula C31H54O7Si and a molecular weight of 566.85 g/mol. Its IUPAC name is [(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID18637404
Molecular FormulaC31H54O7Si
Molecular Weight566.85 g/mol
Exact Mass566.36
IUPAC Name[(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](CO)CC2=C[C@@H](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/C31H54O7Si/c1-10-31(6,7)29(35)37-26-14-20(18-32)13-21-15-25(33)19(2)24(28(21)26)12-11-22-16-23(17-27(34)36-22)38-39(8,9)30(3,4)5/h15,19-20,22-26,28,32-33H,10-14,16-18H2,1-9H3/t19-,20-,22-,23-,24+,25-,26+,28-/m1/s1
InChIKeyCDNRCWIQJJJMFU-HWOJNTBHSA-N
XLogP5.78
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.85
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 18637404) is [(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@H](CO)CC2=C[C@@H](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,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is CDNRCWIQJJJMFU-HWOJNTBHSA-N. The full InChI is InChI=1S/C31H54O7Si/c1-10-31(6,7)29(35)37-26-14-20(18-32)13-21-15-25(33)19(2)24(28(21)26)12-11-22-16-23(17-27(34)36-22)38-39(8,9)30(3,4)5/h15,19-20,22-26,28,32-33H,10-14,16-18H2,1-9H3/t19-,20-,22-,23-,24+,25-,26+,28-/m1/s1.
What are the key properties of [(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 566.85 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 18637404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).