(3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one

C25H39NO5Si2 — CID 58668373

IUPAC(3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@]2(C=C[C@@]13CO3)CC(=O)N2OCc1ccccc1
InChIInChI=1S/C25H39NO5Si2/c1-23(2,3)33(7,8)31-22-21(30-32(4,5)6)24(14-15-25(22)18-28-25)16-20(27)26(24)29-17-19-12-10-9-11-13-19/h9-15,21-22H,16-18H2,1-8H3/t21-,22+,24+,25-/m1/s1
InChIKeyPAZKZMMWUTYDPK-BPJRBCGYSA-N
MW489.76 g/mol
LogP5.04
Rot. Bonds7

About (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one

(3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one (PubChem CID 58668373) has the molecular formula C25H39NO5Si2 and a molecular weight of 489.76 g/mol. Its IUPAC name is (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one.

Molecular Properties

Compound Name(3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one
PubChem CID58668373
Molecular FormulaC25H39NO5Si2
Molecular Weight489.76 g/mol
Exact Mass489.24
IUPAC Name(3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@]2(C=C[C@@]13CO3)CC(=O)N2OCc1ccccc1
InChIInChI=1S/C25H39NO5Si2/c1-23(2,3)33(7,8)31-22-21(30-32(4,5)6)24(14-15-25(22)18-28-25)16-20(27)26(24)29-17-19-12-10-9-11-13-19/h9-15,21-22H,16-18H2,1-8H3/t21-,22+,24+,25-/m1/s1
InChIKeyPAZKZMMWUTYDPK-BPJRBCGYSA-N
XLogP5.04
TPSA60.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.76
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one?
The IUPAC name of (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one (CID 58668373) is (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one.
What is the SMILES notation for (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one?
The canonical SMILES for (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@]2(C=C[C@@]13CO3)CC(=O)N2OCc1ccccc1.
What is the InChIKey of (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one?
The InChIKey is PAZKZMMWUTYDPK-BPJRBCGYSA-N. The full InChI is InChI=1S/C25H39NO5Si2/c1-23(2,3)33(7,8)31-22-21(30-32(4,5)6)24(14-15-25(22)18-28-25)16-20(27)26(24)29-17-19-12-10-9-11-13-19/h9-15,21-22H,16-18H2,1-8H3/t21-,22+,24+,25-/m1/s1.
What are the key properties of (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one?
(3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one has a molecular weight of 489.76 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-5-trimethylsilyloxy-2-oxa-7-azadispiro[2.2.36.23]undec-10-en-8-one is sourced from PubChem (CID 58668373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).