[(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate

C21H40O6 — CID 132551412

IUPAC[(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate
SMILESCCCCC[C@@H](O)C[C@@H](O)CC(=O)O[C@H](CCCCC)CCCC(=O)OC
InChIInChI=1S/C21H40O6/c1-4-6-8-11-17(22)15-18(23)16-21(25)27-19(12-9-7-5-2)13-10-14-20(24)26-3/h17-19,22-23H,4-16H2,1-3H3/t17-,18-,19-/m1/s1
InChIKeyNZRUDJPSBIXCFY-GUDVDZBRSA-N
MW388.55 g/mol
LogP3.90
Rot. Bonds17

About [(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate

[(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate (PubChem CID 132551412) has the molecular formula C21H40O6 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate.

Molecular Properties

Compound Name[(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate
PubChem CID132551412
Molecular FormulaC21H40O6
Molecular Weight388.55 g/mol
Exact Mass388.28
IUPAC Name[(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate
SMILESCCCCC[C@@H](O)C[C@@H](O)CC(=O)O[C@H](CCCCC)CCCC(=O)OC
InChIInChI=1S/C21H40O6/c1-4-6-8-11-17(22)15-18(23)16-21(25)27-19(12-9-7-5-2)13-10-14-20(24)26-3/h17-19,22-23H,4-16H2,1-3H3/t17-,18-,19-/m1/s1
InChIKeyNZRUDJPSBIXCFY-GUDVDZBRSA-N
XLogP3.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-hydroxyoctanoate
CID 110975
2,3-Dihydroxypropyl 5-hydroxydodecanoate
CID 175553
2,3-Dihydroxypropyl 5-hydroxydecanoate
CID 5463954
3-Hydroxyhexadecanoic acid
CID 301590
3R-Hydroxypalmitic acid
CID 15569776
(-)-6-Deoxyerythronolide B
CID 121904
Methyl 5-hydroxydecanoate
CID 14029718
Ethyl 5-hydroxydecanoate
CID 13580494
Ethyl 3-hydroxytridecanoate
CID 575914
Methyl 3-hydroxyhexadecanoate
CID 103553
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
Ethyl 3-hydroxydodecanoate
CID 575843

Frequently Asked Questions

What is the IUPAC name of [(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate?
The IUPAC name of [(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate (CID 132551412) is [(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate.
What is the SMILES notation for [(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate?
The canonical SMILES for [(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate is CCCCC[C@@H](O)C[C@@H](O)CC(=O)O[C@H](CCCCC)CCCC(=O)OC.
What is the InChIKey of [(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate?
The InChIKey is NZRUDJPSBIXCFY-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H40O6/c1-4-6-8-11-17(22)15-18(23)16-21(25)27-19(12-9-7-5-2)13-10-14-20(24)26-3/h17-19,22-23H,4-16H2,1-3H3/t17-,18-,19-/m1/s1.
What are the key properties of [(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate?
[(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate has a molecular weight of 388.55 g/mol, XLogP of 3.90, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate is sourced from PubChem (CID 132551412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).