(4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one

C29H41NO4Si — CID 101158424

IUPAC(4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C[Si](C)(C)CC#CCCCC2=CC3(CCC2)OCCO3)[C@H]1Cc1ccccc1
InChIInChI=1S/C29H41NO4Si/c1-28(2)26(21-24-13-9-7-10-14-24)30(27(31)34-28)23-35(3,4)20-11-6-5-8-15-25-16-12-17-29(22-25)32-18-19-33-29/h7,9-10,13-14,22,26H,5,8,12,15-21,23H2,1-4H3/t26-/m0/s1
InChIKeyCKEVQJYIWSGVRE-SANMLTNESA-N
MW495.74 g/mol
LogP6.10
Rot. Bonds8

About (4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 101158424) has the molecular formula C29H41NO4Si and a molecular weight of 495.74 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID101158424
Molecular FormulaC29H41NO4Si
Molecular Weight495.74 g/mol
Exact Mass495.28
IUPAC Name(4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C[Si](C)(C)CC#CCCCC2=CC3(CCC2)OCCO3)[C@H]1Cc1ccccc1
InChIInChI=1S/C29H41NO4Si/c1-28(2)26(21-24-13-9-7-10-14-24)30(27(31)34-28)23-35(3,4)20-11-6-5-8-15-25-16-12-17-29(22-25)32-18-19-33-29/h7,9-10,13-14,22,26H,5,8,12,15-21,23H2,1-4H3/t26-/m0/s1
InChIKeyCKEVQJYIWSGVRE-SANMLTNESA-N
XLogP6.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.74
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101158425
tert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate
CID 134901436
CID 178071009
CID 178071009
tert-butyl (2R,3S,4S)-3-ethoxy-2-[(4-ethynylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 178261875
tert-butyl (2R,3S,4S)-3-acetyloxy-4-(2-methoxyethoxymethoxy)-2-[[4-(2-trimethylsilylethynyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 178262276
(4R)-4-benzyl-3-[2-[(3R)-8-tri(propan-2-yl)silyloct-1-en-7-yn-3-yl]oxyacetyl]-1,3-oxazolidin-2-one
CID 11634682

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 101158424) is (4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C[Si](C)(C)CC#CCCCC2=CC3(CCC2)OCCO3)[C@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is CKEVQJYIWSGVRE-SANMLTNESA-N. The full InChI is InChI=1S/C29H41NO4Si/c1-28(2)26(21-24-13-9-7-10-14-24)30(27(31)34-28)23-35(3,4)20-11-6-5-8-15-25-16-12-17-29(22-25)32-18-19-33-29/h7,9-10,13-14,22,26H,5,8,12,15-21,23H2,1-4H3/t26-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 495.74 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 101158424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).