6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one

C26H46O5Si — CID 102526776

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one
SMILESC=C[C@@H](OCOC)[C@H](O)[C@@H](C)[C@@H]1CC[C@H](C)[C@@H]1C(=O)C#CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O5Si/c1-10-23(30-18-29-7)25(28)20(3)21-16-15-19(2)24(21)22(27)14-12-11-13-17-31-32(8,9)26(4,5)6/h10,19-21,23-25,28H,1,11,13,15-18H2,2-9H3/t19-,20-,21-,23+,24-,25+/m0/s1
InChIKeyAJOCIJAMFDBTMY-LLGHXGDHSA-N
MW466.74 g/mol
LogP5.20
Rot. Bonds12

About 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one

6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one (PubChem CID 102526776) has the molecular formula C26H46O5Si and a molecular weight of 466.74 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one
PubChem CID102526776
Molecular FormulaC26H46O5Si
Molecular Weight466.74 g/mol
Exact Mass466.31
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one
SMILESC=C[C@@H](OCOC)[C@H](O)[C@@H](C)[C@@H]1CC[C@H](C)[C@@H]1C(=O)C#CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O5Si/c1-10-23(30-18-29-7)25(28)20(3)21-16-15-19(2)24(21)22(27)14-12-11-13-17-31-32(8,9)26(4,5)6/h10,19-21,23-25,28H,1,11,13,15-18H2,2-9H3/t19-,20-,21-,23+,24-,25+/m0/s1
InChIKeyAJOCIJAMFDBTMY-LLGHXGDHSA-N
XLogP5.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 55.20
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one (CID 102526776) is 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one is C=C[C@@H](OCOC)[C@H](O)[C@@H](C)[C@@H]1CC[C@H](C)[C@@H]1C(=O)C#CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one?
The InChIKey is AJOCIJAMFDBTMY-LLGHXGDHSA-N. The full InChI is InChI=1S/C26H46O5Si/c1-10-23(30-18-29-7)25(28)20(3)21-16-15-19(2)24(21)22(27)14-12-11-13-17-31-32(8,9)26(4,5)6/h10,19-21,23-25,28H,1,11,13,15-18H2,2-9H3/t19-,20-,21-,23+,24-,25+/m0/s1.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one?
6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one has a molecular weight of 466.74 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one is sourced from PubChem (CID 102526776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).