(3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one

C23H46O2Si — CID 10738709

IUPAC(3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@@H](C)[C@@]1(C)CCCC(=O)C1
InChIInChI=1S/C23H46O2Si/c1-9-26(10-2,11-3)25-22(6,7)16-12-14-19(4)20(5)23(8)17-13-15-21(24)18-23/h19-20H,9-18H2,1-8H3/t19-,20-,23+/m1/s1
InChIKeyBEOHOXPPCUMLLZ-VIZSFHNOSA-N
MW382.71 g/mol
LogP7.38
Rot. Bonds11

About (3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one

(3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one (PubChem CID 10738709) has the molecular formula C23H46O2Si and a molecular weight of 382.71 g/mol. Its IUPAC name is (3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one
PubChem CID10738709
Molecular FormulaC23H46O2Si
Molecular Weight382.71 g/mol
Exact Mass382.33
IUPAC Name(3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@@H](C)[C@@]1(C)CCCC(=O)C1
InChIInChI=1S/C23H46O2Si/c1-9-26(10-2,11-3)25-22(6,7)16-12-14-19(4)20(5)23(8)17-13-15-21(24)18-23/h19-20H,9-18H2,1-8H3/t19-,20-,23+/m1/s1
InChIKeyBEOHOXPPCUMLLZ-VIZSFHNOSA-N
XLogP7.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.71
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one?
The IUPAC name of (3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one (CID 10738709) is (3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one.
What is the SMILES notation for (3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one?
The canonical SMILES for (3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one is CC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@@H](C)[C@@]1(C)CCCC(=O)C1.
What is the InChIKey of (3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one?
The InChIKey is BEOHOXPPCUMLLZ-VIZSFHNOSA-N. The full InChI is InChI=1S/C23H46O2Si/c1-9-26(10-2,11-3)25-22(6,7)16-12-14-19(4)20(5)23(8)17-13-15-21(24)18-23/h19-20H,9-18H2,1-8H3/t19-,20-,23+/m1/s1.
What are the key properties of (3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one?
(3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one has a molecular weight of 382.71 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one is sourced from PubChem (CID 10738709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).