(4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one

C19H30O2Si — CID 15879866

IUPAC(4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one
SMILESCO[C@]1(C)C=C[C@]2(C#C[Si](C)(C)C)C(=O)CC(C)(C)C[C@@H]2C1
InChIInChI=1S/C19H30O2Si/c1-17(2)12-15-13-18(3,21-4)8-9-19(15,16(20)14-17)10-11-22(5,6)7/h8-9,15H,12-14H2,1-7H3/t15-,18-,19-/m1/s1
InChIKeyYXWZOQHNULCCJM-ATZDWAIDSA-N
MW318.53 g/mol
LogP4.22
Rot. Bonds1

About (4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one

(4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one (PubChem CID 15879866) has the molecular formula C19H30O2Si and a molecular weight of 318.53 g/mol. Its IUPAC name is (4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one
PubChem CID15879866
Molecular FormulaC19H30O2Si
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC Name(4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one
SMILESCO[C@]1(C)C=C[C@]2(C#C[Si](C)(C)C)C(=O)CC(C)(C)C[C@@H]2C1
InChIInChI=1S/C19H30O2Si/c1-17(2)12-15-13-18(3,21-4)8-9-19(15,16(20)14-17)10-11-22(5,6)7/h8-9,15H,12-14H2,1-7H3/t15-,18-,19-/m1/s1
InChIKeyYXWZOQHNULCCJM-ATZDWAIDSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one
CID 101062051
(6R)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one
CID 101062053
(6R)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one
CID 101062054
(4aR,6R,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one
CID 15879867
(4aR,6R)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one
CID 101051753
(4aR,6S,8aR)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one
CID 101051755
(4aR,6R,8aR)-8a-(3,3-dimethylbut-1-ynyl)-6-methoxy-3,3,6-trimethyl-2,4,4a,5-tetrahydronaphthalen-1-one
CID 101051756
(4aR,6S)-6-methoxy-3,3,6-trimethyl-4,4a,5,8a-tetrahydro-2H-naphthalen-1-one
CID 101051757
(6S)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one
CID 101062052

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one?
The IUPAC name of (4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one (CID 15879866) is (4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one.
What is the SMILES notation for (4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one?
The canonical SMILES for (4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one is CO[C@]1(C)C=C[C@]2(C#C[Si](C)(C)C)C(=O)CC(C)(C)C[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one?
The InChIKey is YXWZOQHNULCCJM-ATZDWAIDSA-N. The full InChI is InChI=1S/C19H30O2Si/c1-17(2)12-15-13-18(3,21-4)8-9-19(15,16(20)14-17)10-11-22(5,6)7/h8-9,15H,12-14H2,1-7H3/t15-,18-,19-/m1/s1.
What are the key properties of (4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one?
(4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one has a molecular weight of 318.53 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-6-methoxy-3,3,6-trimethyl-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one is sourced from PubChem (CID 15879866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).