11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione

C23H45O5P — CID 174201992

IUPAC11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione
SMILESCCCCCCCCCC(=O)C(O)(P)C(O)(CO)C(=O)CCCCCCCCC
InChIInChI=1S/C23H45O5P/c1-3-5-7-9-11-13-15-17-20(25)22(27,19-24)23(28,29)21(26)18-16-14-12-10-8-6-4-2/h24,27-28H,3-19,29H2,1-2H3
InChIKeyXAUJDZWZYZYBBP-UHFFFAOYSA-N
MW432.58 g/mol
LogP4.69
Rot. Bonds20

About 11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione

11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione (PubChem CID 174201992) has the molecular formula C23H45O5P and a molecular weight of 432.58 g/mol. Its IUPAC name is 11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione.

Molecular Properties

Compound Name11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione
PubChem CID174201992
Molecular FormulaC23H45O5P
Molecular Weight432.58 g/mol
Exact Mass432.30
IUPAC Name11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione
SMILESCCCCCCCCCC(=O)C(O)(P)C(O)(CO)C(=O)CCCCCCCCC
InChIInChI=1S/C23H45O5P/c1-3-5-7-9-11-13-15-17-20(25)22(27,19-24)23(28,29)21(26)18-16-14-12-10-8-6-4-2/h24,27-28H,3-19,29H2,1-2H3
InChIKeyXAUJDZWZYZYBBP-UHFFFAOYSA-N
XLogP4.69
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 54.69
H-Bond Donors ≤ 53
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

19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione
CID 87097637
8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
CID 87496374
11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
CID 87339005
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione
CID 90865737
9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione
CID 88771864
phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione
CID 162155548
[2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate
CID 175531608
3-ethyl-3-hydroxydecan-4-one
CID 103446891

Frequently Asked Questions

What is the IUPAC name of 11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione?
The IUPAC name of 11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione (CID 174201992) is 11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione.
What is the SMILES notation for 11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione?
The canonical SMILES for 11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione is CCCCCCCCCC(=O)C(O)(P)C(O)(CO)C(=O)CCCCCCCCC.
What is the InChIKey of 11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione?
The InChIKey is XAUJDZWZYZYBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45O5P/c1-3-5-7-9-11-13-15-17-20(25)22(27,19-24)23(28,29)21(26)18-16-14-12-10-8-6-4-2/h24,27-28H,3-19,29H2,1-2H3.
What are the key properties of 11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione?
11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione has a molecular weight of 432.58 g/mol, XLogP of 4.69, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione is sourced from PubChem (CID 174201992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).