(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one

C26H48O2Si — CID 102160305

IUPAC(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
SMILESC/C=C(\C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C26H48O2Si/c1-12-19(4)14-13-15-21(6)25(28-29(10,11)26(7,8)9)23-22(18(2)3)17-16-20(5)24(23)27/h12,15,18,20,22-23,25H,13-14,16-17H2,1-11H3/b19-12+,21-15+/t20-,22+,23+,25-/m0/s1
InChIKeyLOIYXAJYWNFJNG-XFLVFLHQSA-N
MW420.75 g/mol
LogP7.96
Rot. Bonds8

About (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one

(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one (PubChem CID 102160305) has the molecular formula C26H48O2Si and a molecular weight of 420.75 g/mol. Its IUPAC name is (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
PubChem CID102160305
Molecular FormulaC26H48O2Si
Molecular Weight420.75 g/mol
Exact Mass420.34
IUPAC Name(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
SMILESC/C=C(\C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C26H48O2Si/c1-12-19(4)14-13-15-21(6)25(28-29(10,11)26(7,8)9)23-22(18(2)3)17-16-20(5)24(23)27/h12,15,18,20,22-23,25H,13-14,16-17H2,1-11H3/b19-12+,21-15+/t20-,22+,23+,25-/m0/s1
InChIKeyLOIYXAJYWNFJNG-XFLVFLHQSA-N
XLogP7.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.75
LogP ≤ 57.96
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 (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?
The IUPAC name of (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one (CID 102160305) is (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?
The canonical SMILES for (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one is C/C=C(\C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?
The InChIKey is LOIYXAJYWNFJNG-XFLVFLHQSA-N. The full InChI is InChI=1S/C26H48O2Si/c1-12-19(4)14-13-15-21(6)25(28-29(10,11)26(7,8)9)23-22(18(2)3)17-16-20(5)24(23)27/h12,15,18,20,22-23,25H,13-14,16-17H2,1-11H3/b19-12+,21-15+/t20-,22+,23+,25-/m0/s1.
What are the key properties of (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?
(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one has a molecular weight of 420.75 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 102160305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).