2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium

C12H19BO5PS+ — CID 89385080

IUPAC2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
SMILESC=C1C[C@H](C[C@@H](O)CC(=O)O)O[C@@H](CCOB=[P+]=S)C1
InChIInChI=1S/C12H18BO5PS/c1-8-4-10(2-3-17-13-19-20)18-11(5-8)6-9(14)7-12(15)16/h9-11,14H,1-7H2/p+1/t9-,10+,11-/m1/s1
InChIKeyGDRJTKMQQVVVGH-OUAUKWLOSA-O
MW317.13 g/mol
LogP1.66
Rot. Bonds8

About 2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium

2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium (PubChem CID 89385080) has the molecular formula C12H19BO5PS+ and a molecular weight of 317.13 g/mol. Its IUPAC name is 2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium.

Molecular Properties

Compound Name2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
PubChem CID89385080
Molecular FormulaC12H19BO5PS+
Molecular Weight317.13 g/mol
Exact Mass317.08
IUPAC Name2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
SMILESC=C1C[C@H](C[C@@H](O)CC(=O)O)O[C@@H](CCOB=[P+]=S)C1
InChIInChI=1S/C12H18BO5PS/c1-8-4-10(2-3-17-13-19-20)18-11(5-8)6-9(14)7-12(15)16/h9-11,14H,1-7H2/p+1/t9-,10+,11-/m1/s1
InChIKeyGDRJTKMQQVVVGH-OUAUKWLOSA-O
XLogP1.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 51.66
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-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
The IUPAC name of 2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium (CID 89385080) is 2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium.
What is the SMILES notation for 2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
The canonical SMILES for 2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium is C=C1C[C@H](C[C@@H](O)CC(=O)O)O[C@@H](CCOB=[P+]=S)C1.
What is the InChIKey of 2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
The InChIKey is GDRJTKMQQVVVGH-OUAUKWLOSA-O. The full InChI is InChI=1S/C12H18BO5PS/c1-8-4-10(2-3-17-13-19-20)18-11(5-8)6-9(14)7-12(15)16/h9-11,14H,1-7H2/p+1/t9-,10+,11-/m1/s1.
What are the key properties of 2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium has a molecular weight of 317.13 g/mol, XLogP of 1.66, 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-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium is sourced from PubChem (CID 89385080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).