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

C25H38O5SeSi — CID 13216453

IUPAC(3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2[C@H](C[C@H]1OC1CCCCO1)OC(=O)[C@H]2[Se]c1ccccc1
InChIInChI=1S/C25H38O5SeSi/c1-25(2,3)32(4,5)28-16-18-19(29-21-13-9-10-14-27-21)15-20-22(18)23(24(26)30-20)31-17-11-7-6-8-12-17/h6-8,11-12,18-23H,9-10,13-16H2,1-5H3/t18-,19+,20-,21?,22+,23-/m0/s1
InChIKeyMBMSNTZIJZQGGR-GSKRSBORSA-N
MW525.62 g/mol
LogP4.30
Rot. Bonds7

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

(3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 13216453) has the molecular formula C25H38O5SeSi and a molecular weight of 525.62 g/mol. Its IUPAC name is (3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID13216453
Molecular FormulaC25H38O5SeSi
Molecular Weight525.62 g/mol
Exact Mass526.17
IUPAC Name(3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2[C@H](C[C@H]1OC1CCCCO1)OC(=O)[C@H]2[Se]c1ccccc1
InChIInChI=1S/C25H38O5SeSi/c1-25(2,3)32(4,5)28-16-18-19(29-21-13-9-10-14-27-21)15-20-22(18)23(24(26)30-20)31-17-11-7-6-8-12-17/h6-8,11-12,18-23H,9-10,13-16H2,1-5H3/t18-,19+,20-,21?,22+,23-/m0/s1
InChIKeyMBMSNTZIJZQGGR-GSKRSBORSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 13216453) is (3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2[C@H](C[C@H]1OC1CCCCO1)OC(=O)[C@H]2[Se]c1ccccc1.
What is the InChIKey of (3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is MBMSNTZIJZQGGR-GSKRSBORSA-N. The full InChI is InChI=1S/C25H38O5SeSi/c1-25(2,3)32(4,5)28-16-18-19(29-21-13-9-10-14-27-21)15-20-22(18)23(24(26)30-20)31-17-11-7-6-8-12-17/h6-8,11-12,18-23H,9-10,13-16H2,1-5H3/t18-,19+,20-,21?,22+,23-/m0/s1.
What are the key properties of (3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 525.62 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 13216453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).