(4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide

C17H34O5P+ — CID 71039148

IUPAC(4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide
SMILESCCCCOC[C@H]1O[P+](=O)C[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C17H34O5P/c1-4-7-10-19-13-15-17(21-12-9-6-3)16(14-23(18)22-15)20-11-8-5-2/h15-17H,4-14H2,1-3H3/q+1/t15-,16-,17-/m1/s1
InChIKeyRJWLEYLAPWAGIU-BRWVUGGUSA-N
MW349.43 g/mol
LogP4.31
Rot. Bonds13

About (4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide

(4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide (PubChem CID 71039148) has the molecular formula C17H34O5P+ and a molecular weight of 349.43 g/mol. Its IUPAC name is (4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide.

Molecular Properties

Compound Name(4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide
PubChem CID71039148
Molecular FormulaC17H34O5P+
Molecular Weight349.43 g/mol
Exact Mass349.21
IUPAC Name(4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide
SMILESCCCCOC[C@H]1O[P+](=O)C[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C17H34O5P/c1-4-7-10-19-13-15-17(21-12-9-6-3)16(14-23(18)22-15)20-11-8-5-2/h15-17H,4-14H2,1-3H3/q+1/t15-,16-,17-/m1/s1
InChIKeyRJWLEYLAPWAGIU-BRWVUGGUSA-N
XLogP4.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
1,2-dibutoxycyclohexane
CID 24962665
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
(3R)-3,4-dibutoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyran-6-carbaldehyde
CID 89032568
(1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane
CID 71267912
(2R,3S,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290
[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate
CID 100927783
3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane
CID 70658079
(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane
CID 70484423
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide?
The IUPAC name of (4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide (CID 71039148) is (4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide.
What is the SMILES notation for (4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide?
The canonical SMILES for (4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide is CCCCOC[C@H]1O[P+](=O)C[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide?
The InChIKey is RJWLEYLAPWAGIU-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H34O5P/c1-4-7-10-19-13-15-17(21-12-9-6-3)16(14-23(18)22-15)20-11-8-5-2/h15-17H,4-14H2,1-3H3/q+1/t15-,16-,17-/m1/s1.
What are the key properties of (4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide?
(4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide has a molecular weight of 349.43 g/mol, XLogP of 4.31, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide is sourced from PubChem (CID 71039148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).