(3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one

C25H30Br2O5Si — CID 72711705

IUPAC(3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one
SMILESCOc1ccc(COC[C@@H](O)[C@@H]2C(=O)O[C@H](C=C(Br)Br)C[C@H]2[Si](C)(C)c2ccccc2)cc1
InChIInChI=1S/C25H30Br2O5Si/c1-30-18-11-9-17(10-12-18)15-31-16-21(28)24-22(13-19(14-23(26)27)32-25(24)29)33(2,3)20-7-5-4-6-8-20/h4-12,14,19,21-22,24,28H,13,15-16H2,1-3H3/t19-,21+,22+,24-/m0/s1
InChIKeyMABCKSYMXJXSQE-BQUSRXHISA-N
MW598.40 g/mol
LogP5.12
Rot. Bonds9

About (3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one

(3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one (PubChem CID 72711705) has the molecular formula C25H30Br2O5Si and a molecular weight of 598.40 g/mol. Its IUPAC name is (3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one.

Molecular Properties

Compound Name(3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one
PubChem CID72711705
Molecular FormulaC25H30Br2O5Si
Molecular Weight598.40 g/mol
Exact Mass596.02
IUPAC Name(3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one
SMILESCOc1ccc(COC[C@@H](O)[C@@H]2C(=O)O[C@H](C=C(Br)Br)C[C@H]2[Si](C)(C)c2ccccc2)cc1
InChIInChI=1S/C25H30Br2O5Si/c1-30-18-11-9-17(10-12-18)15-31-16-21(28)24-22(13-19(14-23(26)27)32-25(24)29)33(2,3)20-7-5-4-6-8-20/h4-12,14,19,21-22,24,28H,13,15-16H2,1-3H3/t19-,21+,22+,24-/m0/s1
InChIKeyMABCKSYMXJXSQE-BQUSRXHISA-N
XLogP5.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one?
The IUPAC name of (3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one (CID 72711705) is (3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one.
What is the SMILES notation for (3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one?
The canonical SMILES for (3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one is COc1ccc(COC[C@@H](O)[C@@H]2C(=O)O[C@H](C=C(Br)Br)C[C@H]2[Si](C)(C)c2ccccc2)cc1.
What is the InChIKey of (3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one?
The InChIKey is MABCKSYMXJXSQE-BQUSRXHISA-N. The full InChI is InChI=1S/C25H30Br2O5Si/c1-30-18-11-9-17(10-12-18)15-31-16-21(28)24-22(13-19(14-23(26)27)32-25(24)29)33(2,3)20-7-5-4-6-8-20/h4-12,14,19,21-22,24,28H,13,15-16H2,1-3H3/t19-,21+,22+,24-/m0/s1.
What are the key properties of (3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one?
(3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one has a molecular weight of 598.40 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S)-6-(2,2-dibromoethenyl)-4-[dimethyl(phenyl)silyl]-3-[(1S)-1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-one is sourced from PubChem (CID 72711705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).