1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone

C15H28O5Si — CID 14261487

IUPAC1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone
SMILESCC1(C)O[C@H]2O[C@H](C(=O)CO[Si](C)(C)C(C)(C)C)C[C@H]2O1
InChIInChI=1S/C15H28O5Si/c1-14(2,3)21(6,7)17-9-10(16)11-8-12-13(18-11)20-15(4,5)19-12/h11-13H,8-9H2,1-7H3/t11-,12+,13+/m0/s1
InChIKeyDOTXAVQIKHTYIP-YNEHKIRRSA-N
MW316.47 g/mol
LogP2.84
Rot. Bonds4

About 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone

1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone (PubChem CID 14261487) has the molecular formula C15H28O5Si and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone.

Molecular Properties

Compound Name1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone
PubChem CID14261487
Molecular FormulaC15H28O5Si
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone
SMILESCC1(C)O[C@H]2O[C@H](C(=O)CO[Si](C)(C)C(C)(C)C)C[C@H]2O1
InChIInChI=1S/C15H28O5Si/c1-14(2,3)21(6,7)17-9-10(16)11-8-12-13(18-11)20-15(4,5)19-12/h11-13H,8-9H2,1-7H3/t11-,12+,13+/m0/s1
InChIKeyDOTXAVQIKHTYIP-YNEHKIRRSA-N
XLogP2.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone?
The IUPAC name of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone (CID 14261487) is 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone.
What is the SMILES notation for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone?
The canonical SMILES for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone is CC1(C)O[C@H]2O[C@H](C(=O)CO[Si](C)(C)C(C)(C)C)C[C@H]2O1.
What is the InChIKey of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone?
The InChIKey is DOTXAVQIKHTYIP-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H28O5Si/c1-14(2,3)21(6,7)17-9-10(16)11-8-12-13(18-11)20-15(4,5)19-12/h11-13H,8-9H2,1-7H3/t11-,12+,13+/m0/s1.
What are the key properties of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone?
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone has a molecular weight of 316.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone is sourced from PubChem (CID 14261487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).