(3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one

C22H26N2O3Si — CID 10453255

IUPAC(3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one
SMILESCC(C)(C)[Si](OC[C@H]1OC(=O)[C@@H]2N=NC[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N2O3Si/c1-22(2,3)28(16-10-6-4-7-11-16,17-12-8-5-9-13-17)26-15-19-18-14-23-24-20(18)21(25)27-19/h4-13,18-20H,14-15H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyFQESPLQIERDWGH-VAMGGRTRSA-N
MW394.55 g/mol
LogP2.94
Rot. Bonds5

About (3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one

(3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one (PubChem CID 10453255) has the molecular formula C22H26N2O3Si and a molecular weight of 394.55 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one
PubChem CID10453255
Molecular FormulaC22H26N2O3Si
Molecular Weight394.55 g/mol
Exact Mass394.17
IUPAC Name(3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one
SMILESCC(C)(C)[Si](OC[C@H]1OC(=O)[C@@H]2N=NC[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N2O3Si/c1-22(2,3)28(16-10-6-4-7-11-16,17-12-8-5-9-13-17)26-15-19-18-14-23-24-20(18)21(25)27-19/h4-13,18-20H,14-15H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyFQESPLQIERDWGH-VAMGGRTRSA-N
XLogP2.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 52.94
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 (3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one?
The IUPAC name of (3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one (CID 10453255) is (3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one.
What is the SMILES notation for (3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one?
The canonical SMILES for (3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one is CC(C)(C)[Si](OC[C@H]1OC(=O)[C@@H]2N=NC[C@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one?
The InChIKey is FQESPLQIERDWGH-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H26N2O3Si/c1-22(2,3)28(16-10-6-4-7-11-16,17-12-8-5-9-13-17)26-15-19-18-14-23-24-20(18)21(25)27-19/h4-13,18-20H,14-15H2,1-3H3/t18-,19-,20-/m1/s1.
What are the key properties of (3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one?
(3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one has a molecular weight of 394.55 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c]pyrazol-6-one is sourced from PubChem (CID 10453255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).