(3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal

C6H14O4P2 — CID 58859582

IUPAC(3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal
SMILESCOC[C@H](O)[C@@H](CC=O)OPP
InChIInChI=1S/C6H14O4P2/c1-9-4-5(8)6(2-3-7)10-12-11/h3,5-6,8,12H,2,4,11H2,1H3/t5-,6+/m0/s1
InChIKeyVDEJJZKOIIXREI-NTSWFWBYSA-N
MW212.12 g/mol
LogP0.35
Rot. Bonds7

About (3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal

(3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal (PubChem CID 58859582) has the molecular formula C6H14O4P2 and a molecular weight of 212.12 g/mol. Its IUPAC name is (3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal.

Molecular Properties

Compound Name(3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal
PubChem CID58859582
Molecular FormulaC6H14O4P2
Molecular Weight212.12 g/mol
Exact Mass212.04
IUPAC Name(3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal
SMILESCOC[C@H](O)[C@@H](CC=O)OPP
InChIInChI=1S/C6H14O4P2/c1-9-4-5(8)6(2-3-7)10-12-11/h3,5-6,8,12H,2,4,11H2,1H3/t5-,6+/m0/s1
InChIKeyVDEJJZKOIIXREI-NTSWFWBYSA-N
XLogP0.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3,5-dimethoxypentanal
CID 18716519
(4R)-4-hydroxy-3,5-dimethoxypentanal
CID 88555944
(3S)-3,4-dimethoxybutanal
CID 11535563
(3R)-3-ethoxy-4,5-dihydroxypentanal
CID 88980061
(3S,4S,5R)-4-amino-5-hydroxy-3-methoxyhexanal
CID 131853597
2,5-dihydroxy-3,4,6-trimethoxyhexanal
CID 18533991
1,3-dimethoxyhexan-2-ol
CID 116711716
(2S)-2,3-dimethoxypropanal
CID 12962856
(2R)-2,3-dimethoxypropanal
CID 12962855
(3R,4R)-3,4-dihydroxyhexanedial
CID 130673483
1-cyclopropyl-1,3-dimethoxypropan-2-ol
CID 116712579
(2R,3R,4S,5R)-5,6-dimethoxyhexane-1,2,3,4-tetrol
CID 88961080

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal?
The IUPAC name of (3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal (CID 58859582) is (3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal.
What is the SMILES notation for (3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal?
The canonical SMILES for (3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal is COC[C@H](O)[C@@H](CC=O)OPP.
What is the InChIKey of (3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal?
The InChIKey is VDEJJZKOIIXREI-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H14O4P2/c1-9-4-5(8)6(2-3-7)10-12-11/h3,5-6,8,12H,2,4,11H2,1H3/t5-,6+/m0/s1.
What are the key properties of (3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal?
(3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal has a molecular weight of 212.12 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(diphosphanyloxy)-4-hydroxy-5-methoxypentanal is sourced from PubChem (CID 58859582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).