(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one

C24H48O6 — CID 87516327

IUPAC(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
SMILESCCCCCCCCCC[C@](O)(C(=O)CCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H48O6/c1-3-5-7-9-11-12-14-16-18-24(30,23(29)22(28)20(26)19-25)21(27)17-15-13-10-8-6-4-2/h20,22-23,25-26,28-30H,3-19H2,1-2H3/t20-,22-,23+,24+/m1/s1
InChIKeyBTHQNKSHWGVBMA-AZOUXBGGSA-N
MW432.64 g/mol
LogP3.64
Rot. Bonds21

About (10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one

(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one (PubChem CID 87516327) has the molecular formula C24H48O6 and a molecular weight of 432.64 g/mol. Its IUPAC name is (10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one.

Molecular Properties

Compound Name(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
PubChem CID87516327
Molecular FormulaC24H48O6
Molecular Weight432.64 g/mol
Exact Mass432.35
IUPAC Name(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
SMILESCCCCCCCCCC[C@](O)(C(=O)CCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H48O6/c1-3-5-7-9-11-12-14-16-18-24(30,23(29)22(28)20(26)19-25)21(27)17-15-13-10-8-6-4-2/h20,22-23,25-26,28-30H,3-19H2,1-2H3/t20-,22-,23+,24+/m1/s1
InChIKeyBTHQNKSHWGVBMA-AZOUXBGGSA-N
XLogP3.64
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one with MolForge

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Related Compounds

(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
bis(dodecanoic acid);(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosanamide
CID 158980177
(2R)-2-hydroxy-N-methyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]undecanamide
CID 172726699
2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid
CID 174513218
(5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one
CID 174304395
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
CID 88609250
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
CID 54078190

Frequently Asked Questions

What is the IUPAC name of (10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one?
The IUPAC name of (10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one (CID 87516327) is (10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one.
What is the SMILES notation for (10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one?
The canonical SMILES for (10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one is CCCCCCCCCC[C@](O)(C(=O)CCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one?
The InChIKey is BTHQNKSHWGVBMA-AZOUXBGGSA-N. The full InChI is InChI=1S/C24H48O6/c1-3-5-7-9-11-12-14-16-18-24(30,23(29)22(28)20(26)19-25)21(27)17-15-13-10-8-6-4-2/h20,22-23,25-26,28-30H,3-19H2,1-2H3/t20-,22-,23+,24+/m1/s1.
What are the key properties of (10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one?
(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one has a molecular weight of 432.64 g/mol, XLogP of 3.64, 21 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one is sourced from PubChem (CID 87516327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).