[(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate

C31H54O6Si — CID 18640184

IUPAC[(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H]2C[C@@H](C=O)CC[C@@H]2[C@H](CC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)[C@@H]1C
InChIInChI=1S/C31H54O6Si/c1-10-31(6,7)29(34)36-27-16-22-15-21(19-32)11-13-26(22)25(20(27)2)14-12-23-17-24(18-28(33)35-23)37-38(8,9)30(3,4)5/h19-27H,10-18H2,1-9H3/t20-,21-,22-,23+,24+,25+,26-,27-/m0/s1
InChIKeyMHKNNPFQINHJJJ-FABCUSMKSA-N
MW550.85 g/mol
LogP7.10
Rot. Bonds9

About [(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate

[(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate (PubChem CID 18640184) has the molecular formula C31H54O6Si and a molecular weight of 550.85 g/mol. Its IUPAC name is [(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate
PubChem CID18640184
Molecular FormulaC31H54O6Si
Molecular Weight550.85 g/mol
Exact Mass550.37
IUPAC Name[(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H]2C[C@@H](C=O)CC[C@@H]2[C@H](CC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)[C@@H]1C
InChIInChI=1S/C31H54O6Si/c1-10-31(6,7)29(34)36-27-16-22-15-21(19-32)11-13-26(22)25(20(27)2)14-12-23-17-24(18-28(33)35-23)37-38(8,9)30(3,4)5/h19-27H,10-18H2,1-9H3/t20-,21-,22-,23+,24+,25+,26-,27-/m0/s1
InChIKeyMHKNNPFQINHJJJ-FABCUSMKSA-N
XLogP7.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate (CID 18640184) is [(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H]2C[C@@H](C=O)CC[C@@H]2[C@H](CC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)[C@@H]1C.
What is the InChIKey of [(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate?
The InChIKey is MHKNNPFQINHJJJ-FABCUSMKSA-N. The full InChI is InChI=1S/C31H54O6Si/c1-10-31(6,7)29(34)36-27-16-22-15-21(19-32)11-13-26(22)25(20(27)2)14-12-23-17-24(18-28(33)35-23)37-38(8,9)30(3,4)5/h19-27H,10-18H2,1-9H3/t20-,21-,22-,23+,24+,25+,26-,27-/m0/s1.
What are the key properties of [(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate?
[(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate has a molecular weight of 550.85 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,4aS,7S,8aS)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-formyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 18640184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).