(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one

C28H46O4Si — CID 5469506

IUPAC(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one
SMILESCCCCCC(O)[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/CCOCc1ccccc1
InChIInChI=1S/C28H46O4Si/c1-7-8-10-18-24(29)27-23(17-13-14-19-31-21-22-15-11-9-12-16-22)26(20-25(27)30)32-33(5,6)28(2,3)4/h9,11-13,15-17,23-24,26-27,29H,7-8,10,14,18-21H2,1-6H3/b17-13+/t23-,24?,26+,27-/m0/s1
InChIKeyIWQUVUIDHNEBRL-DCLLBNFDSA-N
MW474.76 g/mol
LogP6.69
Rot. Bonds13

About (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one

(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one (PubChem CID 5469506) has the molecular formula C28H46O4Si and a molecular weight of 474.76 g/mol. Its IUPAC name is (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one
PubChem CID5469506
Molecular FormulaC28H46O4Si
Molecular Weight474.76 g/mol
Exact Mass474.32
IUPAC Name(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one
SMILESCCCCCC(O)[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/CCOCc1ccccc1
InChIInChI=1S/C28H46O4Si/c1-7-8-10-18-24(29)27-23(17-13-14-19-31-21-22-15-11-9-12-16-22)26(20-25(27)30)32-33(5,6)28(2,3)4/h9,11-13,15-17,23-24,26-27,29H,7-8,10,14,18-21H2,1-6H3/b17-13+/t23-,24?,26+,27-/m0/s1
InChIKeyIWQUVUIDHNEBRL-DCLLBNFDSA-N
XLogP6.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.76
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one?
The IUPAC name of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one (CID 5469506) is (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one?
The canonical SMILES for (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one is CCCCCC(O)[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/CCOCc1ccccc1.
What is the InChIKey of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one?
The InChIKey is IWQUVUIDHNEBRL-DCLLBNFDSA-N. The full InChI is InChI=1S/C28H46O4Si/c1-7-8-10-18-24(29)27-23(17-13-14-19-31-21-22-15-11-9-12-16-22)26(20-25(27)30)32-33(5,6)28(2,3)4/h9,11-13,15-17,23-24,26-27,29H,7-8,10,14,18-21H2,1-6H3/b17-13+/t23-,24?,26+,27-/m0/s1.
What are the key properties of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one?
(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one has a molecular weight of 474.76 g/mol, XLogP of 6.69, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 5469506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).