(3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one

C23H46O2Si — CID 59054950

IUPAC(3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one
SMILESCC(C)[C@H](CC[C@@H](C)[C@@H](C)[C@@]1(C)CCCC(=O)C1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O2Si/c1-17(2)21(25-26(9,10)22(5,6)7)14-13-18(3)19(4)23(8)15-11-12-20(24)16-23/h17-19,21H,11-16H2,1-10H3/t18-,19-,21+,23+/m1/s1
InChIKeyMNUPUXHHLMTUAR-URLVKDPJSA-N
MW382.71 g/mol
LogP7.23
Rot. Bonds8

About (3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one

(3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one (PubChem CID 59054950) has the molecular formula C23H46O2Si and a molecular weight of 382.71 g/mol. Its IUPAC name is (3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one
PubChem CID59054950
Molecular FormulaC23H46O2Si
Molecular Weight382.71 g/mol
Exact Mass382.33
IUPAC Name(3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one
SMILESCC(C)[C@H](CC[C@@H](C)[C@@H](C)[C@@]1(C)CCCC(=O)C1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O2Si/c1-17(2)21(25-26(9,10)22(5,6)7)14-13-18(3)19(4)23(8)15-11-12-20(24)16-23/h17-19,21H,11-16H2,1-10H3/t18-,19-,21+,23+/m1/s1
InChIKeyMNUPUXHHLMTUAR-URLVKDPJSA-N
XLogP7.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.71
LogP ≤ 57.23
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,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one?
The IUPAC name of (3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one (CID 59054950) is (3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one.
What is the SMILES notation for (3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one?
The canonical SMILES for (3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one is CC(C)[C@H](CC[C@@H](C)[C@@H](C)[C@@]1(C)CCCC(=O)C1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one?
The InChIKey is MNUPUXHHLMTUAR-URLVKDPJSA-N. The full InChI is InChI=1S/C23H46O2Si/c1-17(2)21(25-26(9,10)22(5,6)7)14-13-18(3)19(4)23(8)15-11-12-20(24)16-23/h17-19,21H,11-16H2,1-10H3/t18-,19-,21+,23+/m1/s1.
What are the key properties of (3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one?
(3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one has a molecular weight of 382.71 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloctan-2-yl]-3-methylcyclohexan-1-one is sourced from PubChem (CID 59054950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).