(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one

C32H42INO4SSi — CID 24862497

IUPAC(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/COCc1ccccc1)[C@H](C/C=C\I)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C32H42INO4SSi/c1-32(2,3)40(4,5)38-29(19-13-21-36-23-26-16-10-7-11-17-26)28(18-12-20-33)30(35)34-27(24-37-31(34)39)22-25-14-8-6-9-15-25/h6-17,19-20,27-29H,18,21-24H2,1-5H3/b19-13+,20-12-/t27-,28-,29+/m0/s1
InChIKeyBBWQABATJZUNAI-VAAZNGGRSA-N
MW691.75 g/mol
LogP7.86
Rot. Bonds13

About (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one

(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one (PubChem CID 24862497) has the molecular formula C32H42INO4SSi and a molecular weight of 691.75 g/mol. Its IUPAC name is (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one.

Molecular Properties

Compound Name(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one
PubChem CID24862497
Molecular FormulaC32H42INO4SSi
Molecular Weight691.75 g/mol
Exact Mass691.16
IUPAC Name(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/COCc1ccccc1)[C@H](C/C=C\I)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C32H42INO4SSi/c1-32(2,3)40(4,5)38-29(19-13-21-36-23-26-16-10-7-11-17-26)28(18-12-20-33)30(35)34-27(24-37-31(34)39)22-25-14-8-6-9-15-25/h6-17,19-20,27-29H,18,21-24H2,1-5H3/b19-13+,20-12-/t27-,28-,29+/m0/s1
InChIKeyBBWQABATJZUNAI-VAAZNGGRSA-N
XLogP7.86
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.75
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-1-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-phenylmethoxypyrrolidin-2-one
CID 57332182
(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxyhexan-1-one
CID 101520607
(4R)-4-benzyl-3-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 135013529
(2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one
CID 135023385
(4R)-4-benzyl-3-[(2R,3R,4E,6E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6-dimethyl-10-phenylmethoxyundeca-4,6-dienoyl]-1,3-oxazolidin-2-one
CID 138976943
2-Oxazolidinone, 3-[2,4-dideoxy-3-O-[(1,1-dimethylethyl)dimethylsilyl]-5-O-(phenylmethyl)-l-arabinonoyl]-4-(1-methylethyl)-, (R)-
CID 563272
(4R)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)butanoyl]-1,3-oxazolidin-2-one
CID 21055358
(4S)-4-benzyl-3-[(2S)-2-(phenylmethoxymethyl)butanoyl]-1,3-oxazolidin-2-one
CID 21055360
4-Benzyl-3-[2-(phenylmethoxymethyl)butanoyl]-1,3-oxazolidin-2-one
CID 21950134
(4R)-3-[(2R,3S,4S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69362159
(4S)-3-[(3R,5Z)-2,4-dimethyl-3-triethylsilyloxyocta-5,7-dienoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 88108566
(4R)-4-benzyl-3-[(2S,3R)-2,4-dimethyl-3-phenylmethoxypentanoyl]-1,3-oxazolidin-2-one
CID 90320325

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one?
The IUPAC name of (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one (CID 24862497) is (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one.
What is the SMILES notation for (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one?
The canonical SMILES for (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one is CC(C)(C)[Si](C)(C)O[C@H](/C=C/COCc1ccccc1)[C@H](C/C=C\I)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one?
The InChIKey is BBWQABATJZUNAI-VAAZNGGRSA-N. The full InChI is InChI=1S/C32H42INO4SSi/c1-32(2,3)40(4,5)38-29(19-13-21-36-23-26-16-10-7-11-17-26)28(18-12-20-33)30(35)34-27(24-37-31(34)39)22-25-14-8-6-9-15-25/h6-17,19-20,27-29H,18,21-24H2,1-5H3/b19-13+,20-12-/t27-,28-,29+/m0/s1.
What are the key properties of (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one?
(E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one has a molecular weight of 691.75 g/mol, XLogP of 7.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-iodoprop-2-enyl]-6-phenylmethoxyhex-4-en-1-one is sourced from PubChem (CID 24862497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).