[(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate

C28H44O5Si — CID 10368245

IUPAC[(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate
SMILESC/C=C(\C)[C@H](CC/C=C/O[Si](C(C)C)(C(C)C)C(C)C)OC(=O)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C28H44O5Si/c1-10-23(8)26(18-14-15-19-31-34(20(2)3,21(4)5)22(6)7)33-28(30)27(32-24(9)29)25-16-12-11-13-17-25/h10-13,15-17,19-22,26-27H,14,18H2,1-9H3/b19-15+,23-10+/t26-,27-/m0/s1
InChIKeyFFHMHCWUJQJVPA-BECFTPLNSA-N
MW488.74 g/mol
LogP7.65
Rot. Bonds13

About [(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate

[(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate (PubChem CID 10368245) has the molecular formula C28H44O5Si and a molecular weight of 488.74 g/mol. Its IUPAC name is [(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate
PubChem CID10368245
Molecular FormulaC28H44O5Si
Molecular Weight488.74 g/mol
Exact Mass488.30
IUPAC Name[(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate
SMILESC/C=C(\C)[C@H](CC/C=C/O[Si](C(C)C)(C(C)C)C(C)C)OC(=O)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C28H44O5Si/c1-10-23(8)26(18-14-15-19-31-34(20(2)3,21(4)5)22(6)7)33-28(30)27(32-24(9)29)25-16-12-11-13-17-25/h10-13,15-17,19-22,26-27H,14,18H2,1-9H3/b19-15+,23-10+/t26-,27-/m0/s1
InChIKeyFFHMHCWUJQJVPA-BECFTPLNSA-N
XLogP7.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 [(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate?
The IUPAC name of [(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate (CID 10368245) is [(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for [(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate is C/C=C(\C)[C@H](CC/C=C/O[Si](C(C)C)(C(C)C)C(C)C)OC(=O)[C@@H](OC(C)=O)c1ccccc1.
What is the InChIKey of [(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate?
The InChIKey is FFHMHCWUJQJVPA-BECFTPLNSA-N. The full InChI is InChI=1S/C28H44O5Si/c1-10-23(8)26(18-14-15-19-31-34(20(2)3,21(4)5)22(6)7)33-28(30)27(32-24(9)29)25-16-12-11-13-17-25/h10-13,15-17,19-22,26-27H,14,18H2,1-9H3/b19-15+,23-10+/t26-,27-/m0/s1.
What are the key properties of [(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate?
[(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate has a molecular weight of 488.74 g/mol, XLogP of 7.65, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4S,7E)-3-methyl-8-tri(propan-2-yl)silyloxyocta-2,7-dien-4-yl] (2S)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 10368245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).