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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one

C42H72O7Si — CID 160628311

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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCCC(CC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)C1(C)C.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
InChIInChI=1S/C28H48O5Si.C14H24O2/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;1-6-9(7-2)10-8-11-14(5,16-11)12(15)13(10,3)4/h19-21H,14-16H2,1-13H3;9-11H,6-8H2,1-5H3/t20-,21-;10-,11-,14-/m00/s1
InChIKeyRHPCGEYTKSUQBK-RDGROHGSSA-N
MW717.12 g/mol
LogP10.52
Rot. Bonds10

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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 160628311) has the molecular formula C42H72O7Si and a molecular weight of 717.12 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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID160628311
Molecular FormulaC42H72O7Si
Molecular Weight717.12 g/mol
Exact Mass716.50
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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCCC(CC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)C1(C)C.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
InChIInChI=1S/C28H48O5Si.C14H24O2/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;1-6-9(7-2)10-8-11-14(5,16-11)12(15)13(10,3)4/h19-21H,14-16H2,1-13H3;9-11H,6-8H2,1-5H3/t20-,21-;10-,11-,14-/m00/s1
InChIKeyRHPCGEYTKSUQBK-RDGROHGSSA-N
XLogP10.52
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.12
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one (CID 160628311) 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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one is CCC(CC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)C1(C)C.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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is RHPCGEYTKSUQBK-RDGROHGSSA-N. The full InChI is InChI=1S/C28H48O5Si.C14H24O2/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;1-6-9(7-2)10-8-11-14(5,16-11)12(15)13(10,3)4/h19-21H,14-16H2,1-13H3;9-11H,6-8H2,1-5H3/t20-,21-;10-,11-,14-/m00/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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 717.12 g/mol, XLogP of 10.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 160628311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).