(E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one

C19H36O3Si — CID 10664907

IUPAC(E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@]1(O)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H36O3Si/c1-14-12-16(22-23(8,9)17(3,4)5)13-18(6,7)19(14,21)11-10-15(2)20/h10-11,14,16,21H,12-13H2,1-9H3/b11-10+/t14-,16+,19-/m1/s1
InChIKeyXBALRBJVWCVOMA-AGLBRUNXSA-N
MW340.58 g/mol
LogP4.71
Rot. Bonds4

About (E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one

(E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one (PubChem CID 10664907) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is (E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
PubChem CID10664907
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name(E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@]1(O)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H36O3Si/c1-14-12-16(22-23(8,9)17(3,4)5)13-18(6,7)19(14,21)11-10-15(2)20/h10-11,14,16,21H,12-13H2,1-9H3/b11-10+/t14-,16+,19-/m1/s1
InChIKeyXBALRBJVWCVOMA-AGLBRUNXSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Boscialin
CID 6442487
(+)-Boscialin
CID 10846879
Epiboscialin
CID 10537244
Epi-boscialin
CID 10656867
3,6-Dihydroxy-megastigm-7-en-9-one
CID 14564103
(1R,4S,4aS,8aS)-4-(tert-Butyldimethylsilyl)oxy-1,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-ol
CID 178314
(1S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol
CID 10525891
(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol
CID 10665040
(1S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol
CID 10688696
(E)-4-[(1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 10712222
(1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol
CID 10736111
(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol
CID 10835623

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The IUPAC name of (E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one (CID 10664907) is (E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one is CC(=O)/C=C/[C@@]1(O)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of (E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The InChIKey is XBALRBJVWCVOMA-AGLBRUNXSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-14-12-16(22-23(8,9)17(3,4)5)13-18(6,7)19(14,21)11-10-15(2)20/h10-11,14,16,21H,12-13H2,1-9H3/b11-10+/t14-,16+,19-/m1/s1.
What are the key properties of (E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
(E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one has a molecular weight of 340.58 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one is sourced from PubChem (CID 10664907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).