(4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one

C20H29NO5Si — CID 59843794

IUPAC(4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one
SMILESC[C@H]1[C@@H](O[Si](C)(C)C)[C@]2(C=C[C@@]1(O)CO)CC(=O)N2OCc1ccccc1
InChIInChI=1S/C20H29NO5Si/c1-15-18(26-27(2,3)4)19(10-11-20(15,24)14-22)12-17(23)21(19)25-13-16-8-6-5-7-9-16/h5-11,15,18,22,24H,12-14H2,1-4H3/t15-,18+,19-,20+/m0/s1
InChIKeyXAWBFWSOLGGGAK-JOCLIGHLSA-N
MW391.54 g/mol
LogP2.24
Rot. Bonds6

About (4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one

(4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one (PubChem CID 59843794) has the molecular formula C20H29NO5Si and a molecular weight of 391.54 g/mol. Its IUPAC name is (4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one.

Molecular Properties

Compound Name(4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one
PubChem CID59843794
Molecular FormulaC20H29NO5Si
Molecular Weight391.54 g/mol
Exact Mass391.18
IUPAC Name(4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one
SMILESC[C@H]1[C@@H](O[Si](C)(C)C)[C@]2(C=C[C@@]1(O)CO)CC(=O)N2OCc1ccccc1
InChIInChI=1S/C20H29NO5Si/c1-15-18(26-27(2,3)4)19(10-11-20(15,24)14-22)12-17(23)21(19)25-13-16-8-6-5-7-9-16/h5-11,15,18,22,24H,12-14H2,1-4H3/t15-,18+,19-,20+/m0/s1
InChIKeyXAWBFWSOLGGGAK-JOCLIGHLSA-N
XLogP2.24
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one?
The IUPAC name of (4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one (CID 59843794) is (4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one.
What is the SMILES notation for (4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one?
The canonical SMILES for (4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one is C[C@H]1[C@@H](O[Si](C)(C)C)[C@]2(C=C[C@@]1(O)CO)CC(=O)N2OCc1ccccc1.
What is the InChIKey of (4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one?
The InChIKey is XAWBFWSOLGGGAK-JOCLIGHLSA-N. The full InChI is InChI=1S/C20H29NO5Si/c1-15-18(26-27(2,3)4)19(10-11-20(15,24)14-22)12-17(23)21(19)25-13-16-8-6-5-7-9-16/h5-11,15,18,22,24H,12-14H2,1-4H3/t15-,18+,19-,20+/m0/s1.
What are the key properties of (4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one?
(4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one has a molecular weight of 391.54 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S,7S)-7-hydroxy-7-(hydroxymethyl)-6-methyl-1-phenylmethoxy-5-trimethylsilyloxy-1-azaspiro[3.5]non-8-en-2-one is sourced from PubChem (CID 59843794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).