(4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one

C38H45NO4Si — CID 134939882

IUPAC(4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)[Si](OC[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H45NO4Si/c1-38(2,3)44(32-18-9-5-10-19-32,33-20-11-6-12-21-33)43-26-30-24-23-29-17-13-14-22-34(29)35(30)36(40)39-31(27-42-37(39)41)25-28-15-7-4-8-16-28/h4-12,15-16,18-21,23-24,29-31,34-35H,13-14,17,22,25-27H2,1-3H3/t29-,30-,31+,34+,35+/m1/s1
InChIKeyJJVYQZBLKJQFOX-IQFSQGSMSA-N
MW607.87 g/mol
LogP6.76
Rot. Bonds8

About (4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one

(4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 134939882) has the molecular formula C38H45NO4Si and a molecular weight of 607.87 g/mol. Its IUPAC name is (4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID134939882
Molecular FormulaC38H45NO4Si
Molecular Weight607.87 g/mol
Exact Mass607.31
IUPAC Name(4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)[Si](OC[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H45NO4Si/c1-38(2,3)44(32-18-9-5-10-19-32,33-20-11-6-12-21-33)43-26-30-24-23-29-17-13-14-22-34(29)35(30)36(40)39-31(27-42-37(39)41)25-28-15-7-4-8-16-28/h4-12,15-16,18-21,23-24,29-31,34-35H,13-14,17,22,25-27H2,1-3H3/t29-,30-,31+,34+,35+/m1/s1
InChIKeyJJVYQZBLKJQFOX-IQFSQGSMSA-N
XLogP6.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.87
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one (CID 134939882) is (4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one is CC(C)(C)[Si](OC[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is JJVYQZBLKJQFOX-IQFSQGSMSA-N. The full InChI is InChI=1S/C38H45NO4Si/c1-38(2,3)44(32-18-9-5-10-19-32,33-20-11-6-12-21-33)43-26-30-24-23-29-17-13-14-22-34(29)35(30)36(40)39-31(27-42-37(39)41)25-28-15-7-4-8-16-28/h4-12,15-16,18-21,23-24,29-31,34-35H,13-14,17,22,25-27H2,1-3H3/t29-,30-,31+,34+,35+/m1/s1.
What are the key properties of (4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one?
(4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 607.87 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(1R,2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134939882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).