5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one

C28H48O5Si — CID 158026748

IUPAC5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCCC(CC)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C(=O)C2=C(C)OC(C)(C)OC2=O)C1(C)C
InChIInChI=1S/C28H48O5Si/c1-14-19(15-2)20-16-21(33-34(12,13)26(5,6)7)17(3)23(27(20,8)9)24(29)22-18(4)31-28(10,11)32-25(22)30/h19-21H,14-16H2,1-13H3/t20-,21-/m0/s1
InChIKeyJGDNSOSCGMCSAI-SFTDATJTSA-N
MW492.77 g/mol
LogP7.33
Rot. Bonds7

About 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one

5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 158026748) has the molecular formula C28H48O5Si and a molecular weight of 492.77 g/mol. Its IUPAC name is 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
PubChem CID158026748
Molecular FormulaC28H48O5Si
Molecular Weight492.77 g/mol
Exact Mass492.33
IUPAC Name5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCCC(CC)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C(=O)C2=C(C)OC(C)(C)OC2=O)C1(C)C
InChIInChI=1S/C28H48O5Si/c1-14-19(15-2)20-16-21(33-34(12,13)26(5,6)7)17(3)23(27(20,8)9)24(29)22-18(4)31-28(10,11)32-25(22)30/h19-21H,14-16H2,1-13H3/t20-,21-/m0/s1
InChIKeyJGDNSOSCGMCSAI-SFTDATJTSA-N
XLogP7.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.77
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one (CID 158026748) is 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one is CCC(CC)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C(C(=O)C2=C(C)OC(C)(C)OC2=O)C1(C)C.
What is the InChIKey of 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The InChIKey is JGDNSOSCGMCSAI-SFTDATJTSA-N. The full InChI is InChI=1S/C28H48O5Si/c1-14-19(15-2)20-16-21(33-34(12,13)26(5,6)7)17(3)23(27(20,8)9)24(29)22-18(4)31-28(10,11)32-25(22)30/h19-21H,14-16H2,1-13H3/t20-,21-/m0/s1.
What are the key properties of 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 492.77 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-pentan-3-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 158026748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).