[(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

C27H34O5Si — CID 173302415

IUPAC[(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESC[SiH](C)OC([C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C27H34O5Si/c1-27(2,3)25(32-33(4)5)24-20-15-23(28)30-21(20)16-22(24)31-26(29)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14,20-22,24-25,33H,15-16H2,1-5H3/t20-,21-,22+,24+,25?/m0/s1
InChIKeyNXYMVHMZGIFYOS-WDYNJKNGSA-N
MW466.65 g/mol
LogP5.25
Rot. Bonds6

About [(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

[(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 173302415) has the molecular formula C27H34O5Si and a molecular weight of 466.65 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
PubChem CID173302415
Molecular FormulaC27H34O5Si
Molecular Weight466.65 g/mol
Exact Mass466.22
IUPAC Name[(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESC[SiH](C)OC([C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C27H34O5Si/c1-27(2,3)25(32-33(4)5)24-20-15-23(28)30-21(20)16-22(24)31-26(29)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14,20-22,24-25,33H,15-16H2,1-5H3/t20-,21-,22+,24+,25?/m0/s1
InChIKeyNXYMVHMZGIFYOS-WDYNJKNGSA-N
XLogP5.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 55.25
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 [(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 173302415) is [(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is C[SiH](C)OC([C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1)C(C)(C)C.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The InChIKey is NXYMVHMZGIFYOS-WDYNJKNGSA-N. The full InChI is InChI=1S/C27H34O5Si/c1-27(2,3)25(32-33(4)5)24-20-15-23(28)30-21(20)16-22(24)31-26(29)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14,20-22,24-25,33H,15-16H2,1-5H3/t20-,21-,22+,24+,25?/m0/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
[(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 466.65 g/mol, XLogP of 5.25, 6 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-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 173302415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).