2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid

C32H57IO6Si — CID 46176796

IUPAC2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
SMILESCC(C)[Si](O[C@H]1C[C@@H](CC(=O)O)O[C@@H](C[C@@H]2CCC[C@H](C[C@@H](C)/C=C/[C@H](C)[C@@H](O)/C=C/I)O2)C1)(C(C)C)C(C)C
InChIInChI=1S/C32H57IO6Si/c1-21(2)40(22(3)4,23(5)6)39-30-18-28(38-29(19-30)20-32(35)36)17-27-11-9-10-26(37-27)16-24(7)12-13-25(8)31(34)14-15-33/h12-15,21-31,34H,9-11,16-20H2,1-8H3,(H,35,36)/b13-12+,15-14+/t24-,25-,26+,27-,28-,29-,30+,31-/m0/s1
InChIKeyBFLUFRLEAVWSIH-OADSNZLWSA-N
MW692.79 g/mol
LogP8.43
Rot. Bonds15

About 2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid

2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid (PubChem CID 46176796) has the molecular formula C32H57IO6Si and a molecular weight of 692.79 g/mol. Its IUPAC name is 2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
PubChem CID46176796
Molecular FormulaC32H57IO6Si
Molecular Weight692.79 g/mol
Exact Mass692.30
IUPAC Name2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
SMILESCC(C)[Si](O[C@H]1C[C@@H](CC(=O)O)O[C@@H](C[C@@H]2CCC[C@H](C[C@@H](C)/C=C/[C@H](C)[C@@H](O)/C=C/I)O2)C1)(C(C)C)C(C)C
InChIInChI=1S/C32H57IO6Si/c1-21(2)40(22(3)4,23(5)6)39-30-18-28(38-29(19-30)20-32(35)36)17-27-11-9-10-26(37-27)16-24(7)12-13-25(8)31(34)14-15-33/h12-15,21-31,34H,9-11,16-20H2,1-8H3,(H,35,36)/b13-12+,15-14+/t24-,25-,26+,27-,28-,29-,30+,31-/m0/s1
InChIKeyBFLUFRLEAVWSIH-OADSNZLWSA-N
XLogP8.43
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid (CID 46176796) is 2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid is CC(C)[Si](O[C@H]1C[C@@H](CC(=O)O)O[C@@H](C[C@@H]2CCC[C@H](C[C@@H](C)/C=C/[C@H](C)[C@@H](O)/C=C/I)O2)C1)(C(C)C)C(C)C.
What is the InChIKey of 2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid?
The InChIKey is BFLUFRLEAVWSIH-OADSNZLWSA-N. The full InChI is InChI=1S/C32H57IO6Si/c1-21(2)40(22(3)4,23(5)6)39-30-18-28(38-29(19-30)20-32(35)36)17-27-11-9-10-26(37-27)16-24(7)12-13-25(8)31(34)14-15-33/h12-15,21-31,34H,9-11,16-20H2,1-8H3,(H,35,36)/b13-12+,15-14+/t24-,25-,26+,27-,28-,29-,30+,31-/m0/s1.
What are the key properties of 2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid?
2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid has a molecular weight of 692.79 g/mol, XLogP of 8.43, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-6-hydroxy-8-iodo-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid is sourced from PubChem (CID 46176796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).