(4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one

C29H37NO3Si — CID 139115158

IUPAC(4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@@H](c2ccccc2)C=C(C[Si](C)(C)C)[C@H]1C
InChIInChI=1S/C29H37NO3Si/c1-20-21(2)27(26(23-14-10-7-11-15-23)17-24(20)19-34(3,4)5)28(31)30-25(18-33-29(30)32)16-22-12-8-6-9-13-22/h6-15,17,20-21,25-27H,16,18-19H2,1-5H3/t20-,21+,25+,26+,27-/m0/s1
InChIKeyNMFCSYZZLGXDIW-LQEJYONJSA-N
MW475.71 g/mol
LogP6.53
Rot. Bonds6

About (4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 139115158) has the molecular formula C29H37NO3Si and a molecular weight of 475.71 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
PubChem CID139115158
Molecular FormulaC29H37NO3Si
Molecular Weight475.71 g/mol
Exact Mass475.25
IUPAC Name(4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@@H](c2ccccc2)C=C(C[Si](C)(C)C)[C@H]1C
InChIInChI=1S/C29H37NO3Si/c1-20-21(2)27(26(23-14-10-7-11-15-23)17-24(20)19-34(3,4)5)28(31)30-25(18-33-29(30)32)16-22-12-8-6-9-13-22/h6-15,17,20-21,25-27H,16,18-19H2,1-5H3/t20-,21+,25+,26+,27-/m0/s1
InChIKeyNMFCSYZZLGXDIW-LQEJYONJSA-N
XLogP6.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.71
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-Oxazolidinone, 3-(1-oxodecyl)-4-(phenylmethyl)-, (4S)-
CID 10496737
(4R)-4-methyl-3-(6-phenylhexanoyl)-1,3-oxazolidin-2-one
CID 132155630
R62Tjm8EK3
CID 10915654
(4R)-4-benzyl-3-[(2S,3R)-2-benzyl-3-fluoropent-4-enoyl]-1,3-oxazolidin-2-one
CID 11566827
(4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one
CID 42646468
(4R)-4-benzyl-3-[(1S,2R,3R,6R)-3-fluoro-6-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one
CID 57801774
(4S)-4-benzyl-3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 59130972
(4R)-4-benzyl-3-(2-benzyl-3-fluoropent-4-enoyl)-1,3-oxazolidin-2-one
CID 68854639
(R)-4-benzyl-3-((S)-2-methylpent-4-enoyl)oxazolidin-2-one
CID 9970521
(4S)-4-phenyl-3-[(3R)-3-phenylbutanoyl]-1,3-oxazolidin-2-one
CID 10267335
(S)-4-Benzyl-3-hexanoyl-2-oxazolidinone
CID 10612452
(4S)-4-benzyl-3-[(2S)-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 11033035

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one (CID 139115158) is (4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one is C[C@H]1[C@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@@H](c2ccccc2)C=C(C[Si](C)(C)C)[C@H]1C.
What is the InChIKey of (4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is NMFCSYZZLGXDIW-LQEJYONJSA-N. The full InChI is InChI=1S/C29H37NO3Si/c1-20-21(2)27(26(23-14-10-7-11-15-23)17-24(20)19-34(3,4)5)28(31)30-25(18-33-29(30)32)16-22-12-8-6-9-13-22/h6-15,17,20-21,25-27H,16,18-19H2,1-5H3/t20-,21+,25+,26+,27-/m0/s1.
What are the key properties of (4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 475.71 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(1S,2S,5S,6R)-5,6-dimethyl-2-phenyl-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139115158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).