(3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one

C12H22O4Si — CID 90097266

IUPAC(3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one
SMILESCC(C)(C)[Si](C)(C)OC1COC2C(=O)CO[C@H]12
InChIInChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-9-7-15-10-8(13)6-14-11(9)10/h9-11H,6-7H2,1-5H3/t9?,10?,11-/m1/s1
InChIKeyJHFRMLHQIRCWEB-VQXHTEKXSA-N
MW258.39 g/mol
LogP1.74
Rot. Bonds2

About (3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one

(3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one (PubChem CID 90097266) has the molecular formula C12H22O4Si and a molecular weight of 258.39 g/mol. Its IUPAC name is (3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one.

Molecular Properties

Compound Name(3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one
PubChem CID90097266
Molecular FormulaC12H22O4Si
Molecular Weight258.39 g/mol
Exact Mass258.13
IUPAC Name(3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one
SMILESCC(C)(C)[Si](C)(C)OC1COC2C(=O)CO[C@H]12
InChIInChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-9-7-15-10-8(13)6-14-11(9)10/h9-11H,6-7H2,1-5H3/t9?,10?,11-/m1/s1
InChIKeyJHFRMLHQIRCWEB-VQXHTEKXSA-N
XLogP1.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one?
The IUPAC name of (3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one (CID 90097266) is (3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one.
What is the SMILES notation for (3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one?
The canonical SMILES for (3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one is CC(C)(C)[Si](C)(C)OC1COC2C(=O)CO[C@H]12.
What is the InChIKey of (3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one?
The InChIKey is JHFRMLHQIRCWEB-VQXHTEKXSA-N. The full InChI is InChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-9-7-15-10-8(13)6-14-11(9)10/h9-11H,6-7H2,1-5H3/t9?,10?,11-/m1/s1.
What are the key properties of (3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one?
(3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one has a molecular weight of 258.39 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one is sourced from PubChem (CID 90097266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).