cis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one

C26H52O3Si — CID 134930782

IUPACcis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
SMILESCC(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C(=O)CC[C@H](CCC(C)(C)O)C1(C)C
InChIInChI=1S/C26H52O3Si/c1-17(2)24(29-30(18(3)4,19(5)6)20(7)8)23-22(27)14-13-21(26(23,11)12)15-16-25(9,10)28/h17-21,23-24,28H,13-16H2,1-12H3/t21-,23+,24-/m1/s1
InChIKeyVMXKIZPGRMNDOX-YFNKSVMNSA-N
MW440.79 g/mol
LogP7.38
Rot. Bonds10

About cis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one

cis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one (PubChem CID 134930782) has the molecular formula C26H52O3Si and a molecular weight of 440.79 g/mol. Its IUPAC name is cis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
PubChem CID134930782
Molecular FormulaC26H52O3Si
Molecular Weight440.79 g/mol
Exact Mass440.37
IUPAC Namecis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
SMILESCC(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C(=O)CC[C@H](CCC(C)(C)O)C1(C)C
InChIInChI=1S/C26H52O3Si/c1-17(2)24(29-30(18(3)4,19(5)6)20(7)8)23-22(27)14-13-21(26(23,11)12)15-16-25(9,10)28/h17-21,23-24,28H,13-16H2,1-12H3/t21-,23+,24-/m1/s1
InChIKeyVMXKIZPGRMNDOX-YFNKSVMNSA-N
XLogP7.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.79
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 cis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one?
The IUPAC name of cis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one (CID 134930782) is cis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one?
The canonical SMILES for cis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one is CC(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C(=O)CC[C@H](CCC(C)(C)O)C1(C)C.
What is the InChIKey of cis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one?
The InChIKey is VMXKIZPGRMNDOX-YFNKSVMNSA-N. The full InChI is InChI=1S/C26H52O3Si/c1-17(2)24(29-30(18(3)4,19(5)6)20(7)8)23-22(27)14-13-21(26(23,11)12)15-16-25(9,10)28/h17-21,23-24,28H,13-16H2,1-12H3/t21-,23+,24-/m1/s1.
What are the key properties of cis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one?
cis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one has a molecular weight of 440.79 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4S)-4-(3-hydroxy-3-methylbutyl)-3,3-dimethyl-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one is sourced from PubChem (CID 134930782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).