(4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C20H32O2Si — CID 162414308

IUPAC(4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC#C[C@@H]1CCC2=CC(=O)CC[C@]2(C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O2Si/c1-8-15-9-10-16-13-17(21)11-12-20(16,5)18(15)14-22-23(6,7)19(2,3)4/h1,13,15,18H,9-12,14H2,2-7H3/t15-,18+,20+/m1/s1
InChIKeyHSKYXKFEICCBMV-BPAFIMBUSA-N
MW332.56 g/mol
LogP4.96
Rot. Bonds3

About (4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 162414308) has the molecular formula C20H32O2Si and a molecular weight of 332.56 g/mol. Its IUPAC name is (4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID162414308
Molecular FormulaC20H32O2Si
Molecular Weight332.56 g/mol
Exact Mass332.22
IUPAC Name(4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC#C[C@@H]1CCC2=CC(=O)CC[C@]2(C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O2Si/c1-8-15-9-10-16-13-17(21)11-12-20(16,5)18(15)14-22-23(6,7)19(2,3)4/h1,13,15,18H,9-12,14H2,2-7H3/t15-,18+,20+/m1/s1
InChIKeyHSKYXKFEICCBMV-BPAFIMBUSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 162414308) is (4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C#C[C@@H]1CCC2=CC(=O)CC[C@]2(C)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is HSKYXKFEICCBMV-BPAFIMBUSA-N. The full InChI is InChI=1S/C20H32O2Si/c1-8-15-9-10-16-13-17(21)11-12-20(16,5)18(15)14-22-23(6,7)19(2,3)4/h1,13,15,18H,9-12,14H2,2-7H3/t15-,18+,20+/m1/s1.
What are the key properties of (4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 332.56 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethynyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 162414308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).