(3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol

C42H47N3O5Si — CID 44518549

IUPAC(3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2[C@@H](O1)C(O)(c1cnc(N(Cc3ccccc3)Cc3ccccc3)nc1)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H47N3O5Si/c1-40(2,3)51(34-22-14-8-15-23-34,35-24-16-9-17-25-35)47-30-36-37-38(50-41(4,5)49-37)42(46,48-36)33-26-43-39(44-27-33)45(28-31-18-10-6-11-19-31)29-32-20-12-7-13-21-32/h6-27,36-38,46H,28-30H2,1-5H3/t36-,37-,38-,42?/m1/s1
InChIKeySBDXVUJWASANKJ-XGXZDJAYSA-N
MW701.94 g/mol
LogP6.32
Rot. Bonds11

About (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol

(3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol (PubChem CID 44518549) has the molecular formula C42H47N3O5Si and a molecular weight of 701.94 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
PubChem CID44518549
Molecular FormulaC42H47N3O5Si
Molecular Weight701.94 g/mol
Exact Mass701.33
IUPAC Name(3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2[C@@H](O1)C(O)(c1cnc(N(Cc3ccccc3)Cc3ccccc3)nc1)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H47N3O5Si/c1-40(2,3)51(34-22-14-8-15-23-34,35-24-16-9-17-25-35)47-30-36-37-38(50-41(4,5)49-37)42(46,48-36)33-26-43-39(44-27-33)45(28-31-18-10-6-11-19-31)29-32-20-12-7-13-21-32/h6-27,36-38,46H,28-30H2,1-5H3/t36-,37-,38-,42?/m1/s1
InChIKeySBDXVUJWASANKJ-XGXZDJAYSA-N
XLogP6.32
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.94
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol (CID 44518549) is (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol is CC1(C)O[C@H]2[C@@H](O1)C(O)(c1cnc(N(Cc3ccccc3)Cc3ccccc3)nc1)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
The InChIKey is SBDXVUJWASANKJ-XGXZDJAYSA-N. The full InChI is InChI=1S/C42H47N3O5Si/c1-40(2,3)51(34-22-14-8-15-23-34,35-24-16-9-17-25-35)47-30-36-37-38(50-41(4,5)49-37)42(46,48-36)33-26-43-39(44-27-33)45(28-31-18-10-6-11-19-31)29-32-20-12-7-13-21-32/h6-27,36-38,46H,28-30H2,1-5H3/t36-,37-,38-,42?/m1/s1.
What are the key properties of (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
(3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol has a molecular weight of 701.94 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dibenzylamino)pyrimidin-5-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol is sourced from PubChem (CID 44518549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).