(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

C25H38O5SeSi — CID 13216457

IUPAC(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[C@H](OC2CCCCO2)C[C@@H]2OC(=O)C[C@@]21[Se]c1ccccc1
InChIInChI=1S/C25H38O5SeSi/c1-24(2,3)32(4,5)28-17-19-20(29-23-13-9-10-14-27-23)15-21-25(19,16-22(26)30-21)31-18-11-7-6-8-12-18/h6-8,11-12,19-21,23H,9-10,13-17H2,1-5H3/t19-,20+,21-,23?,25-/m0/s1
InChIKeyKDEBCVIDKYMWQI-PWUCIIQDSA-N
MW525.62 g/mol
LogP4.44
Rot. Bonds7

About (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 13216457) has the molecular formula C25H38O5SeSi and a molecular weight of 525.62 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID13216457
Molecular FormulaC25H38O5SeSi
Molecular Weight525.62 g/mol
Exact Mass526.17
IUPAC Name(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[C@H](OC2CCCCO2)C[C@@H]2OC(=O)C[C@@]21[Se]c1ccccc1
InChIInChI=1S/C25H38O5SeSi/c1-24(2,3)32(4,5)28-17-19-20(29-23-13-9-10-14-27-23)15-21-25(19,16-22(26)30-21)31-18-11-7-6-8-12-18/h6-8,11-12,19-21,23H,9-10,13-17H2,1-5H3/t19-,20+,21-,23?,25-/m0/s1
InChIKeyKDEBCVIDKYMWQI-PWUCIIQDSA-N
XLogP4.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 13216457) is (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is CC(C)(C)[Si](C)(C)OC[C@H]1[C@H](OC2CCCCO2)C[C@@H]2OC(=O)C[C@@]21[Se]c1ccccc1.
What is the InChIKey of (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is KDEBCVIDKYMWQI-PWUCIIQDSA-N. The full InChI is InChI=1S/C25H38O5SeSi/c1-24(2,3)32(4,5)28-17-19-20(29-23-13-9-10-14-27-23)15-21-25(19,16-22(26)30-21)31-18-11-7-6-8-12-18/h6-8,11-12,19-21,23H,9-10,13-17H2,1-5H3/t19-,20+,21-,23?,25-/m0/s1.
What are the key properties of (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 525.62 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 13216457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).