(4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal

C24H38O3Si — CID 10834973

IUPAC(4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal
SMILESCC[Si](CC)(CC)O[C@@H]([C@H](C)CCCOCc1ccccc1)[C@@H](C)C#CC=O
InChIInChI=1S/C24H38O3Si/c1-6-28(7-2,8-3)27-24(21(4)14-12-18-25)22(5)15-13-19-26-20-23-16-10-9-11-17-23/h9-11,16-18,21-22,24H,6-8,13,15,19-20H2,1-5H3/t21-,22+,24+/m0/s1
InChIKeyOQKVXDUNPRBHCH-WMTXJRDZSA-N
MW402.65 g/mol
LogP5.85
Rot. Bonds13

About (4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal

(4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal (PubChem CID 10834973) has the molecular formula C24H38O3Si and a molecular weight of 402.65 g/mol. Its IUPAC name is (4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal.

Molecular Properties

Compound Name(4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal
PubChem CID10834973
Molecular FormulaC24H38O3Si
Molecular Weight402.65 g/mol
Exact Mass402.26
IUPAC Name(4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal
SMILESCC[Si](CC)(CC)O[C@@H]([C@H](C)CCCOCc1ccccc1)[C@@H](C)C#CC=O
InChIInChI=1S/C24H38O3Si/c1-6-28(7-2,8-3)27-24(21(4)14-12-18-25)22(5)15-13-19-26-20-23-16-10-9-11-17-23/h9-11,16-18,21-22,24H,6-8,13,15,19-20H2,1-5H3/t21-,22+,24+/m0/s1
InChIKeyOQKVXDUNPRBHCH-WMTXJRDZSA-N
XLogP5.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal?
The IUPAC name of (4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal (CID 10834973) is (4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal.
What is the SMILES notation for (4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal?
The canonical SMILES for (4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal is CC[Si](CC)(CC)O[C@@H]([C@H](C)CCCOCc1ccccc1)[C@@H](C)C#CC=O.
What is the InChIKey of (4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal?
The InChIKey is OQKVXDUNPRBHCH-WMTXJRDZSA-N. The full InChI is InChI=1S/C24H38O3Si/c1-6-28(7-2,8-3)27-24(21(4)14-12-18-25)22(5)15-13-19-26-20-23-16-10-9-11-17-23/h9-11,16-18,21-22,24H,6-8,13,15,19-20H2,1-5H3/t21-,22+,24+/m0/s1.
What are the key properties of (4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal?
(4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal has a molecular weight of 402.65 g/mol, XLogP of 5.85, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal is sourced from PubChem (CID 10834973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).