(3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C26H46O5Si — CID 15224604

IUPAC(3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O5Si/c1-7-8-9-12-19(31-32(5,6)26(2,3)4)14-15-20-21-17-24(27)29-23(21)18-22(20)30-25-13-10-11-16-28-25/h14-15,19-23,25H,7-13,16-18H2,1-6H3/b15-14+/t19?,20-,21-,22-,23+,25?/m1/s1
InChIKeyIJAAPILTGBWQMQ-GSZFDODTSA-N
MW466.74 g/mol
LogP6.38
Rot. Bonds10

About (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 15224604) has the molecular formula C26H46O5Si and a molecular weight of 466.74 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID15224604
Molecular FormulaC26H46O5Si
Molecular Weight466.74 g/mol
Exact Mass466.31
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O5Si/c1-7-8-9-12-19(31-32(5,6)26(2,3)4)14-15-20-21-17-24(27)29-23(21)18-22(20)30-25-13-10-11-16-28-25/h14-15,19-23,25H,7-13,16-18H2,1-6H3/b15-14+/t19?,20-,21-,22-,23+,25?/m1/s1
InChIKeyIJAAPILTGBWQMQ-GSZFDODTSA-N
XLogP6.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 15224604) is (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCC(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is IJAAPILTGBWQMQ-GSZFDODTSA-N. The full InChI is InChI=1S/C26H46O5Si/c1-7-8-9-12-19(31-32(5,6)26(2,3)4)14-15-20-21-17-24(27)29-23(21)18-22(20)30-25-13-10-11-16-28-25/h14-15,19-23,25H,7-13,16-18H2,1-6H3/b15-14+/t19?,20-,21-,22-,23+,25?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 466.74 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 15224604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).