2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium

C12H21BO4PS+ — CID 89384878

IUPAC2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
SMILESC=C1C[C@H](C[C@@H](O)CCO)O[C@@H](CCOB=[P+]=S)C1
InChIInChI=1S/C12H21BO4PS/c1-9-6-11(3-5-16-13-18-19)17-12(7-9)8-10(15)2-4-14/h10-12,14-15H,1-8H2/q+1/t10-,11-,12+/m0/s1
InChIKeyYSGKTCIYSQMUKC-SDDRHHMPSA-N
MW303.15 g/mol
LogP1.57
Rot. Bonds8

About 2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium

2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium (PubChem CID 89384878) has the molecular formula C12H21BO4PS+ and a molecular weight of 303.15 g/mol. Its IUPAC name is 2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium.

Molecular Properties

Compound Name2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
PubChem CID89384878
Molecular FormulaC12H21BO4PS+
Molecular Weight303.15 g/mol
Exact Mass303.10
IUPAC Name2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
SMILESC=C1C[C@H](C[C@@H](O)CCO)O[C@@H](CCOB=[P+]=S)C1
InChIInChI=1S/C12H21BO4PS/c1-9-6-11(3-5-16-13-18-19)17-12(7-9)8-10(15)2-4-14/h10-12,14-15H,1-8H2/q+1/t10-,11-,12+/m0/s1
InChIKeyYSGKTCIYSQMUKC-SDDRHHMPSA-N
XLogP1.57
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 51.57
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
The IUPAC name of 2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium (CID 89384878) is 2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium.
What is the SMILES notation for 2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
The canonical SMILES for 2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium is C=C1C[C@H](C[C@@H](O)CCO)O[C@@H](CCOB=[P+]=S)C1.
What is the InChIKey of 2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
The InChIKey is YSGKTCIYSQMUKC-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H21BO4PS/c1-9-6-11(3-5-16-13-18-19)17-12(7-9)8-10(15)2-4-14/h10-12,14-15H,1-8H2/q+1/t10-,11-,12+/m0/s1.
What are the key properties of 2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium has a molecular weight of 303.15 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-6-[(2S)-2,4-dihydroxybutyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium is sourced from PubChem (CID 89384878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).