2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol

C26H36O5Si — CID 10906583

IUPAC2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol
SMILESCC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](CCO)[C@@H]2O1
InChIInChI=1S/C26H36O5Si/c1-25(2,3)32(19-12-8-6-9-13-19,20-14-10-7-11-15-20)28-18-22-21(16-17-27)23-24(29-22)31-26(4,5)30-23/h6-15,21-24,27H,16-18H2,1-5H3/t21-,22+,23-,24-/m0/s1
InChIKeyMDPWJKNJKVIMHL-KIHHCIJBSA-N
MW456.66 g/mol
LogP3.44
Rot. Bonds7

About 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol

2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol (PubChem CID 10906583) has the molecular formula C26H36O5Si and a molecular weight of 456.66 g/mol. Its IUPAC name is 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol.

Molecular Properties

Compound Name2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol
PubChem CID10906583
Molecular FormulaC26H36O5Si
Molecular Weight456.66 g/mol
Exact Mass456.23
IUPAC Name2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol
SMILESCC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](CCO)[C@@H]2O1
InChIInChI=1S/C26H36O5Si/c1-25(2,3)32(19-12-8-6-9-13-19,20-14-10-7-11-15-20)28-18-22-21(16-17-27)23-24(29-22)31-26(4,5)30-23/h6-15,21-24,27H,16-18H2,1-5H3/t21-,22+,23-,24-/m0/s1
InChIKeyMDPWJKNJKVIMHL-KIHHCIJBSA-N
XLogP3.44
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 53.44
H-Bond Donors ≤ 51
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 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol?
The IUPAC name of 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol (CID 10906583) is 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol.
What is the SMILES notation for 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol?
The canonical SMILES for 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol is CC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](CCO)[C@@H]2O1.
What is the InChIKey of 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol?
The InChIKey is MDPWJKNJKVIMHL-KIHHCIJBSA-N. The full InChI is InChI=1S/C26H36O5Si/c1-25(2,3)32(19-12-8-6-9-13-19,20-14-10-7-11-15-20)28-18-22-21(16-17-27)23-24(29-22)31-26(4,5)30-23/h6-15,21-24,27H,16-18H2,1-5H3/t21-,22+,23-,24-/m0/s1.
What are the key properties of 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol?
2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol has a molecular weight of 456.66 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,5S,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethanol is sourced from PubChem (CID 10906583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).