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

C21H38O4Si — CID 10523993

IUPAC[(2R,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-4-oxo-2,3,4a,5,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)[C@@H]2CC(C)(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1
InChIInChI=1S/C21H38O4Si/c1-14(22)24-15-10-17(23)16-12-20(5,6)13-18(21(16,7)11-15)25-26(8,9)19(2,3)4/h15-16,18H,10-13H2,1-9H3/t15-,16-,18-,21-/m0/s1
InChIKeyUSPLGBCFAPCHSD-STHPQGGCSA-N
MW382.62 g/mol
LogP5.11
Rot. Bonds3

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

[(2R,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-4-oxo-2,3,4a,5,7,8-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 10523993) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is [(2R,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-4-oxo-2,3,4a,5,7,8-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-4-oxo-2,3,4a,5,7,8-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID10523993
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name[(2R,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-4-oxo-2,3,4a,5,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)[C@@H]2CC(C)(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1
InChIInChI=1S/C21H38O4Si/c1-14(22)24-15-10-17(23)16-12-20(5,6)13-18(21(16,7)11-15)25-26(8,9)19(2,3)4/h15-16,18H,10-13H2,1-9H3/t15-,16-,18-,21-/m0/s1
InChIKeyUSPLGBCFAPCHSD-STHPQGGCSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-4-oxo-2,3,4a,5,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-4-oxo-2,3,4a,5,7,8-hexahydro-1H-naphthalen-2-yl] acetate (CID 10523993) is [(2R,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-4-oxo-2,3,4a,5,7,8-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-4-oxo-2,3,4a,5,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-4-oxo-2,3,4a,5,7,8-hexahydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@H]1CC(=O)[C@@H]2CC(C)(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1.
What is the InChIKey of [(2R,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-4-oxo-2,3,4a,5,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is USPLGBCFAPCHSD-STHPQGGCSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-14(22)24-15-10-17(23)16-12-20(5,6)13-18(21(16,7)11-15)25-26(8,9)19(2,3)4/h15-16,18H,10-13H2,1-9H3/t15-,16-,18-,21-/m0/s1.
What are the key properties of [(2R,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-4-oxo-2,3,4a,5,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
[(2R,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-4-oxo-2,3,4a,5,7,8-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 382.62 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-4-oxo-2,3,4a,5,7,8-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 10523993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).