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

C26H44O5Si — CID 140798042

IUPAC5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(C(=O)C2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(C)C)C2(C)C)C(=O)OC(C)(C)O1
InChIInChI=1S/C26H44O5Si/c1-15(2)18-14-19(31-32(12,13)24(5,6)7)16(3)21(25(18,8)9)22(27)20-17(4)29-26(10,11)30-23(20)28/h15,18-19H,14H2,1-13H3/t18-,19-/m0/s1
InChIKeyTWDOFCQTRQUPFA-OALUTQOASA-N
MW464.72 g/mol
LogP6.55
Rot. Bonds5

About 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-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-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 140798042) has the molecular formula C26H44O5Si and a molecular weight of 464.72 g/mol. Its IUPAC name is 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-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-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
PubChem CID140798042
Molecular FormulaC26H44O5Si
Molecular Weight464.72 g/mol
Exact Mass464.30
IUPAC Name5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(C(=O)C2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(C)C)C2(C)C)C(=O)OC(C)(C)O1
InChIInChI=1S/C26H44O5Si/c1-15(2)18-14-19(31-32(12,13)24(5,6)7)16(3)21(25(18,8)9)22(27)20-17(4)29-26(10,11)30-23(20)28/h15,18-19H,14H2,1-13H3/t18-,19-/m0/s1
InChIKeyTWDOFCQTRQUPFA-OALUTQOASA-N
XLogP6.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 56.55
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-propan-2-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-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one (CID 140798042) is 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-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-propan-2-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-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one is CC1=C(C(=O)C2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(C)C)C2(C)C)C(=O)OC(C)(C)O1.
What is the InChIKey of 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The InChIKey is TWDOFCQTRQUPFA-OALUTQOASA-N. The full InChI is InChI=1S/C26H44O5Si/c1-15(2)18-14-19(31-32(12,13)24(5,6)7)16(3)21(25(18,8)9)22(27)20-17(4)29-26(10,11)30-23(20)28/h15,18-19H,14H2,1-13H3/t18-,19-/m0/s1.
What are the key properties of 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-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-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 464.72 g/mol, XLogP of 6.55, 5 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-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 140798042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).