(3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

C12H22O4Si — CID 134849405

IUPAC(3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H]2CC(=O)O[C@@H]21
InChIInChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-9-7-14-8-6-10(13)15-11(8)9/h8-9,11H,6-7H2,1-5H3/t8-,9-,11+/m1/s1
InChIKeyRNDBXMVEPHVCTD-KKZNHRDASA-N
MW258.39 g/mol
LogP2.09
Rot. Bonds2

About (3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

(3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 134849405) has the molecular formula C12H22O4Si and a molecular weight of 258.39 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID134849405
Molecular FormulaC12H22O4Si
Molecular Weight258.39 g/mol
Exact Mass258.13
IUPAC Name(3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H]2CC(=O)O[C@@H]21
InChIInChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-9-7-14-8-6-10(13)15-11(8)9/h8-9,11H,6-7H2,1-5H3/t8-,9-,11+/m1/s1
InChIKeyRNDBXMVEPHVCTD-KKZNHRDASA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-5-oxooxolan-2-yl]acetaldehyde
CID 10611248
Arabino-Hexonic acid, 2-deoxy-3,5,6-tris-O-(trimethylsilyl)-, gamma-lactone
CID 523331
(5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]oxolan-2-one
CID 10499676
(5S)-5-[[tert-butyl(dimethyl)silyl]oxy-[(2S)-5-oxooxolan-2-yl]methyl]oxolan-2-one
CID 14658518
(2R,3S,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 71733140
(2R,3S,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 102341292
3,6-Anhydro-2,8-dideoxy-5-O-tert-butyldimethylsilyl-L-glycero-L-gluco-octano-1,4-lactone
CID 139050173
3,6-anhydro-2,8-dideoxy-5-O-tert-butyldimethylsilyl-D-glycero-L-gluco-octano-1,4-lactone
CID 139050174
3,6-Anhydro-2,8-dideoxy-5-O-tert-butyldimethylsilyl-D-glycero-D-gluco-octano-1,4-lactone
CID 139050175
3,6-anhydro-2,8-dideoxy-5-O-tert-butyldimethylsilyl-L-glycero-D-gluco-octano-1,4-lactone
CID 139050176
2,6-Dideoxy-ribo-hexonic acid, 1,4-lactone, TMS
CID 6427151
2-Deoxy-lyxo-hexonic acid, 1,4-lactone, TMS
CID 6427156

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 134849405) is (3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H]2CC(=O)O[C@@H]21.
What is the InChIKey of (3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is RNDBXMVEPHVCTD-KKZNHRDASA-N. The full InChI is InChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-9-7-14-8-6-10(13)15-11(8)9/h8-9,11H,6-7H2,1-5H3/t8-,9-,11+/m1/s1.
What are the key properties of (3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 258.39 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 134849405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).