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

C22H34O6Si — CID 11732594

IUPAC1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-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@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C22H34O6Si/c1-21(2,3)29(6,7)25-14-16(23)17-18(24-13-15-11-9-8-10-12-15)19-20(26-17)28-22(4,5)27-19/h8-12,17-20H,13-14H2,1-7H3/t17-,18+,19-,20-/m1/s1
InChIKeySNNGPGBIADKZMQ-IYWMVGAKSA-N
MW422.59 g/mol
LogP4.04
Rot. Bonds7

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

1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone (PubChem CID 11732594) has the molecular formula C22H34O6Si and a molecular weight of 422.59 g/mol. Its IUPAC name is 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-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,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone
PubChem CID11732594
Molecular FormulaC22H34O6Si
Molecular Weight422.59 g/mol
Exact Mass422.21
IUPAC Name1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-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@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C22H34O6Si/c1-21(2,3)29(6,7)25-14-16(23)17-18(24-13-15-11-9-8-10-12-15)19-20(26-17)28-22(4,5)27-19/h8-12,17-20H,13-14H2,1-7H3/t17-,18+,19-,20-/m1/s1
InChIKeySNNGPGBIADKZMQ-IYWMVGAKSA-N
XLogP4.04
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-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,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone (CID 11732594) is 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-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,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-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,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-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@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone?
The InChIKey is SNNGPGBIADKZMQ-IYWMVGAKSA-N. The full InChI is InChI=1S/C22H34O6Si/c1-21(2,3)29(6,7)25-14-16(23)17-18(24-13-15-11-9-8-10-12-15)19-20(26-17)28-22(4,5)27-19/h8-12,17-20H,13-14H2,1-7H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone?
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone has a molecular weight of 422.59 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone is sourced from PubChem (CID 11732594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).