[(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

C30H52O6Si — CID 134887239

IUPAC[(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
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1)[C@@H](C)C[C@@H]2O
InChIInChI=1S/C30H52O6Si/c1-10-19(3)29(33)35-26-14-18(2)13-24-25(31)15-20(4)23(28(24)26)12-11-21-16-22(17-27(32)34-21)36-37(8,9)30(5,6)7/h13,18-23,25-26,28,31H,10-12,14-17H2,1-9H3/t18-,19-,20-,21+,22+,23-,25-,26-,28+/m0/s1
InChIKeyUABATHAMIHZTEB-MMNZLFKLSA-N
MW536.83 g/mol
LogP6.42
Rot. Bonds8

About [(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

[(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 (PubChem CID 134887239) has the molecular formula C30H52O6Si and a molecular weight of 536.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134887239
Molecular FormulaC30H52O6Si
Molecular Weight536.83 g/mol
Exact Mass536.35
IUPAC Name[(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
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1)[C@@H](C)C[C@@H]2O
InChIInChI=1S/C30H52O6Si/c1-10-19(3)29(33)35-26-14-18(2)13-24-25(31)15-20(4)23(28(24)26)12-11-21-16-22(17-27(32)34-21)36-37(8,9)30(5,6)7/h13,18-23,25-26,28,31H,10-12,14-17H2,1-9H3/t18-,19-,20-,21+,22+,23-,25-,26-,28+/m0/s1
InChIKeyUABATHAMIHZTEB-MMNZLFKLSA-N
XLogP6.42
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.83
LogP ≤ 56.42
H-Bond Donors ≤ 51
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1)[C@@H](C)C[C@@H]2O.
What is the InChIKey of [(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?
The InChIKey is UABATHAMIHZTEB-MMNZLFKLSA-N. The full InChI is InChI=1S/C30H52O6Si/c1-10-19(3)29(33)35-26-14-18(2)13-24-25(31)15-20(4)23(28(24)26)12-11-21-16-22(17-27(32)34-21)36-37(8,9)30(5,6)7/h13,18-23,25-26,28,31H,10-12,14-17H2,1-9H3/t18-,19-,20-,21+,22+,23-,25-,26-,28+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 536.83 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134887239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).