(4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C21H36O2Si — CID 10497953

IUPAC(4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(C)[C@H]1CC2=C(C)C(=O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H36O2Si/c1-14(2)16-12-17-15(3)18(22)10-11-21(17,7)19(13-16)23-24(8,9)20(4,5)6/h16,19H,1,10-13H2,2-9H3/t16-,19-,21-/m0/s1
InChIKeyARHYQNAIIWWUAC-LRQRDZAKSA-N
MW348.60 g/mol
LogP6.05
Rot. Bonds3

About (4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 10497953) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID10497953
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(C)[C@H]1CC2=C(C)C(=O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H36O2Si/c1-14(2)16-12-17-15(3)18(22)10-11-21(17,7)19(13-16)23-24(8,9)20(4,5)6/h16,19H,1,10-13H2,2-9H3/t16-,19-,21-/m0/s1
InChIKeyARHYQNAIIWWUAC-LRQRDZAKSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.05
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'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 10497953) is (4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C=C(C)[C@H]1CC2=C(C)C(=O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is ARHYQNAIIWWUAC-LRQRDZAKSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-14(2)16-12-17-15(3)18(22)10-11-21(17,7)19(13-16)23-24(8,9)20(4,5)6/h16,19H,1,10-13H2,2-9H3/t16-,19-,21-/m0/s1.
What are the key properties of (4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 348.60 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 10497953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).