(1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one

C24H48O4Si2 — CID 140798044

IUPAC(1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1(C)C(=O)[C@@]2(C)O[C@H]2CC1C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O4Si2/c1-21(2,3)29(10,11)26-15-17(16-27-30(12,13)22(4,5)6)18-14-19-24(9,28-19)20(25)23(18,7)8/h17-19H,14-16H2,1-13H3/t18?,19-,24-/m0/s1
InChIKeyMGKZFDIWLXNXJK-GRZKKUKKSA-N
MW456.82 g/mol
LogP6.42
Rot. Bonds7

About (1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one

(1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 140798044) has the molecular formula C24H48O4Si2 and a molecular weight of 456.82 g/mol. Its IUPAC name is (1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID140798044
Molecular FormulaC24H48O4Si2
Molecular Weight456.82 g/mol
Exact Mass456.31
IUPAC Name(1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1(C)C(=O)[C@@]2(C)O[C@H]2CC1C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O4Si2/c1-21(2,3)29(10,11)26-15-17(16-27-30(12,13)22(4,5)6)18-14-19-24(9,28-19)20(25)23(18,7)8/h17-19H,14-16H2,1-13H3/t18?,19-,24-/m0/s1
InChIKeyMGKZFDIWLXNXJK-GRZKKUKKSA-N
XLogP6.42
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.82
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 140798044) is (1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one is CC1(C)C(=O)[C@@]2(C)O[C@H]2CC1C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is MGKZFDIWLXNXJK-GRZKKUKKSA-N. The full InChI is InChI=1S/C24H48O4Si2/c1-21(2,3)29(10,11)26-15-17(16-27-30(12,13)22(4,5)6)18-14-19-24(9,28-19)20(25)23(18,7)8/h17-19H,14-16H2,1-13H3/t18?,19-,24-/m0/s1.
What are the key properties of (1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
(1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 456.82 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S)-4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 140798044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).