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

C21H40O2Si — CID 10545962

IUPAC(2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one
SMILESC[C@@H]1C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C[C@H]2C(=O)[C@H]1C
InChIInChI=1S/C21H40O2Si/c1-14-11-21(8)16(18(22)15(14)2)12-20(6,7)13-17(21)23-24(9,10)19(3,4)5/h14-17H,11-13H2,1-10H3/t14-,15+,16+,17+,21+/m1/s1
InChIKeyBEPYKFZOTJVYMG-RZSFDFLPSA-N
MW352.64 g/mol
LogP6.06
Rot. Bonds2

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

(2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one (PubChem CID 10545962) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is (2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one
PubChem CID10545962
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name(2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one
SMILESC[C@@H]1C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C[C@H]2C(=O)[C@H]1C
InChIInChI=1S/C21H40O2Si/c1-14-11-21(8)16(18(22)15(14)2)12-20(6,7)13-17(21)23-24(9,10)19(3,4)5/h14-17H,11-13H2,1-10H3/t14-,15+,16+,17+,21+/m1/s1
InChIKeyBEPYKFZOTJVYMG-RZSFDFLPSA-N
XLogP6.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one (CID 10545962) is (2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one is C[C@@H]1C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C[C@H]2C(=O)[C@H]1C.
What is the InChIKey of (2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one?
The InChIKey is BEPYKFZOTJVYMG-RZSFDFLPSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-14-11-21(8)16(18(22)15(14)2)12-20(6,7)13-17(21)23-24(9,10)19(3,4)5/h14-17H,11-13H2,1-10H3/t14-,15+,16+,17+,21+/m1/s1.
What are the key properties of (2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one?
(2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one has a molecular weight of 352.64 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 10545962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).