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

C20H36O2Si — CID 10497131

IUPAC(4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one
SMILESCC1=CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C[C@H]2C1=O
InChIInChI=1S/C20H36O2Si/c1-14-10-11-20(7)15(17(14)21)12-19(5,6)13-16(20)22-23(8,9)18(2,3)4/h10,15-16H,11-13H2,1-9H3/t15-,16-,20-/m0/s1
InChIKeyCDQMKJVJKOOPIF-FTRWYGJKSA-N
MW336.59 g/mol
LogP5.74
Rot. Bonds2

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

(4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one (PubChem CID 10497131) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one
PubChem CID10497131
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one
SMILESCC1=CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C[C@H]2C1=O
InChIInChI=1S/C20H36O2Si/c1-14-10-11-20(7)15(17(14)21)12-19(5,6)13-16(20)22-23(8,9)18(2,3)4/h10,15-16H,11-13H2,1-9H3/t15-,16-,20-/m0/s1
InChIKeyCDQMKJVJKOOPIF-FTRWYGJKSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.74
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 (4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one?
The IUPAC name of (4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one (CID 10497131) is (4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one.
What is the SMILES notation for (4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one?
The canonical SMILES for (4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one is CC1=CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C[C@H]2C1=O.
What is the InChIKey of (4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one?
The InChIKey is CDQMKJVJKOOPIF-FTRWYGJKSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-14-10-11-20(7)15(17(14)21)12-19(5,6)13-16(20)22-23(8,9)18(2,3)4/h10,15-16H,11-13H2,1-9H3/t15-,16-,20-/m0/s1.
What are the key properties of (4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one?
(4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one has a molecular weight of 336.59 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one is sourced from PubChem (CID 10497131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).