2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium

C12H20BIO3PS+ — CID 89384772

IUPAC2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
SMILESC/C(=C\I)[C@@H]1O[C@H](CCOB=[P+]=S)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C12H20BIO3PS/c1-7(6-14)12-9(3)11(15)8(2)10(17-12)4-5-16-13-18-19/h6,8-12,15H,4-5H2,1-3H3/q+1/b7-6+/t8-,9+,10+,11+,12-/m0/s1
InChIKeyYWGGUZKMOIFLSH-PLYWBUAHSA-N
MW413.05 g/mol
LogP3.07
Rot. Bonds5

About 2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium

2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium (PubChem CID 89384772) has the molecular formula C12H20BIO3PS+ and a molecular weight of 413.05 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
PubChem CID89384772
Molecular FormulaC12H20BIO3PS+
Molecular Weight413.05 g/mol
Exact Mass413.00
IUPAC Name2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
SMILESC/C(=C\I)[C@@H]1O[C@H](CCOB=[P+]=S)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C12H20BIO3PS/c1-7(6-14)12-9(3)11(15)8(2)10(17-12)4-5-16-13-18-19/h6,8-12,15H,4-5H2,1-3H3/q+1/b7-6+/t8-,9+,10+,11+,12-/m0/s1
InChIKeyYWGGUZKMOIFLSH-PLYWBUAHSA-N
XLogP3.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.05
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
The IUPAC name of 2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium (CID 89384772) is 2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium.
What is the SMILES notation for 2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
The canonical SMILES for 2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium is C/C(=C\I)[C@@H]1O[C@H](CCOB=[P+]=S)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of 2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
The InChIKey is YWGGUZKMOIFLSH-PLYWBUAHSA-N. The full InChI is InChI=1S/C12H20BIO3PS/c1-7(6-14)12-9(3)11(15)8(2)10(17-12)4-5-16-13-18-19/h6,8-12,15H,4-5H2,1-3H3/q+1/b7-6+/t8-,9+,10+,11+,12-/m0/s1.
What are the key properties of 2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium has a molecular weight of 413.05 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R,6R)-4-hydroxy-6-[(E)-1-iodoprop-1-en-2-yl]-3,5-dimethyloxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium is sourced from PubChem (CID 89384772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).