3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one

C31H51NO4Si2 — CID 132500460

IUPAC3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)[Si](C)(C)C(C1=C[C@H](COCc2ccccc2)[C@@H](C(=O)N2CCOC2=O)CC1)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H51NO4Si2/c1-30(2,3)37(7,8)28(38(9,10)31(4,5)6)24-16-17-26(27(33)32-18-19-36-29(32)34)25(20-24)22-35-21-23-14-12-11-13-15-23/h11-15,20,25-26,28H,16-19,21-22H2,1-10H3/t25-,26+/m1/s1
InChIKeyHZJLATDPIQVIAO-FTJBHMTQSA-N
MW557.92 g/mol
LogP8.06
Rot. Bonds8

About 3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one

3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 132500460) has the molecular formula C31H51NO4Si2 and a molecular weight of 557.92 g/mol. Its IUPAC name is 3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
PubChem CID132500460
Molecular FormulaC31H51NO4Si2
Molecular Weight557.92 g/mol
Exact Mass557.34
IUPAC Name3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)[Si](C)(C)C(C1=C[C@H](COCc2ccccc2)[C@@H](C(=O)N2CCOC2=O)CC1)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H51NO4Si2/c1-30(2,3)37(7,8)28(38(9,10)31(4,5)6)24-16-17-26(27(33)32-18-19-36-29(32)34)25(20-24)22-35-21-23-14-12-11-13-15-23/h11-15,20,25-26,28H,16-19,21-22H2,1-10H3/t25-,26+/m1/s1
InChIKeyHZJLATDPIQVIAO-FTJBHMTQSA-N
XLogP8.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.92
LogP ≤ 58.06
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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Related Compounds

3-[(3R,4S)-2-benzyl-3-(phenylmethoxymethyl)-1,2-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
CID 11223206
3-(2-methyl-4-phenylmethoxybutanoyl)-1,3-oxazolidin-2-one
CID 137468469
3-[2-[(2S,4R,6R)-6-(phenylmethoxymethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetyl]-1,3-oxazolidin-2-one
CID 57343299
3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one
CID 11452241
benzyl (2S)-2-[(2S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl]pyrrolidine-1-carboxylate
CID 15894128
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
3-[(2R,3R)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-5-trimethylsilylpent-4-ynoyl]-1,3-oxazolidin-2-one
CID 10596397
6-(phenylmethoxymethyl)-5,6-dihydro-4H-oxazine-3-carboxylic acid
CID 129201849
3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 171770699
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
CID 101221348
(5S)-5-(phenylmethoxymethyl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 13339835

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one (CID 132500460) is 3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one is CC(C)(C)[Si](C)(C)C(C1=C[C@H](COCc2ccccc2)[C@@H](C(=O)N2CCOC2=O)CC1)[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is HZJLATDPIQVIAO-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H51NO4Si2/c1-30(2,3)37(7,8)28(38(9,10)31(4,5)6)24-16-17-26(27(33)32-18-19-36-29(32)34)25(20-24)22-35-21-23-14-12-11-13-15-23/h11-15,20,25-26,28H,16-19,21-22H2,1-10H3/t25-,26+/m1/s1.
What are the key properties of 3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 557.92 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 132500460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).