(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one

C14H26O5Si — CID 14374536

IUPAC(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC1(C)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)COC(=O)[C@@H]2O1
InChIInChI=1S/C14H26O5Si/c1-13(2,3)20(6,7)19-9-8-16-12(15)11-10(9)17-14(4,5)18-11/h9-11H,8H2,1-7H3/t9-,10-,11-/m1/s1
InChIKeyOQDKYFRBSBOYIN-GMTAPVOTSA-N
MW302.44 g/mol
LogP2.45
Rot. Bonds2

About (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one

(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 14374536) has the molecular formula C14H26O5Si and a molecular weight of 302.44 g/mol. Its IUPAC name is (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.

Molecular Properties

Compound Name(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
PubChem CID14374536
Molecular FormulaC14H26O5Si
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC1(C)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)COC(=O)[C@@H]2O1
InChIInChI=1S/C14H26O5Si/c1-13(2,3)20(6,7)19-9-8-16-12(15)11-10(9)17-14(4,5)18-11/h9-11H,8H2,1-7H3/t9-,10-,11-/m1/s1
InChIKeyOQDKYFRBSBOYIN-GMTAPVOTSA-N
XLogP2.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6R,6aR)-6-(((tert-butyldimethylsilyl)oxy)methyl)-2,2-dimethyl-tetrahydro-2H-furo(3,4-d)(1,3)dioxol-4-one
CID 10913693
methyl (4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14414632
5-O-tert-Butyldimethylsilyl-2,3-O-isopropylidene-L-lyxono-1,4-lactone
CID 102602656
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 13990018
4H-Furo[3,2-d]-1,3-dioxin-6(7H)-one, 4a,7a-dihydro-2,2-dimethyl-7-[(tert-butyldimethylsilyl)oxy]-
CID 618592
methyl (4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10335211
Methyl 3,4-O-isopropylidene-L-threonate, TBDMS derivative
CID 91701870
(3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 15512153
(+)-2,2-Dimethyl-5-oxo-1,3-dioxolane-4-acetic Acid, Tert-butyldimethylsilyl Ester
CID 23519143
5-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750323
(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 59466677
(S)-(+)-2,2-dimethyl-5-oxo-1,3-dioxolane-4-acetic acid, t-butyldimethylsilyl ester
CID 86587277

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The IUPAC name of (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (CID 14374536) is (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.
What is the SMILES notation for (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The canonical SMILES for (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is CC1(C)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)COC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The InChIKey is OQDKYFRBSBOYIN-GMTAPVOTSA-N. The full InChI is InChI=1S/C14H26O5Si/c1-13(2,3)20(6,7)19-9-8-16-12(15)11-10(9)17-14(4,5)18-11/h9-11H,8H2,1-7H3/t9-,10-,11-/m1/s1.
What are the key properties of (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 302.44 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 14374536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).