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

C21H40O7 — CID 132551411

IUPAC[(3R,5R)-3-hydroxy-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)C[C@@H](O)CC(=O)OC
InChIInChI=1S/C21H40O7/c1-4-6-8-10-16(22)12-17(23)15-21(26)28-19(11-9-7-5-2)13-18(24)14-20(25)27-3/h16-19,22-24H,4-15H2,1-3H3/t16-,17-,18-,19-/m1/s1
InChIKeyRNQUQFJBAHNFCZ-NCXUSEDFSA-N
MW404.54 g/mol
LogP2.87
Rot. Bonds17

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

[(3R,5R)-3-hydroxy-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate (PubChem CID 132551411) has the molecular formula C21H40O7 and a molecular weight of 404.54 g/mol. Its IUPAC name is [(3R,5R)-3-hydroxy-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate.

Molecular Properties

Compound Name[(3R,5R)-3-hydroxy-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate
PubChem CID132551411
Molecular FormulaC21H40O7
Molecular Weight404.54 g/mol
Exact Mass404.28
IUPAC Name[(3R,5R)-3-hydroxy-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)C[C@@H](O)CC(=O)OC
InChIInChI=1S/C21H40O7/c1-4-6-8-10-16(22)12-17(23)15-21(26)28-19(11-9-7-5-2)13-18(24)14-20(25)27-3/h16-19,22-24H,4-15H2,1-3H3/t16-,17-,18-,19-/m1/s1
InChIKeyRNQUQFJBAHNFCZ-NCXUSEDFSA-N
XLogP2.87
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
3R-Hydroxypalmitic acid
CID 15569776
3-Hydroxyhexadecanoic acid
CID 301590
Methyl 5-hydroxydecanoate
CID 14029718
(-)-6-Deoxyerythronolide B
CID 121904
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
(R)-3-Hydroxy-Octadecanoic acid
CID 5312838

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-hydroxy-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate?
The IUPAC name of [(3R,5R)-3-hydroxy-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate (CID 132551411) is [(3R,5R)-3-hydroxy-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate.
What is the SMILES notation for [(3R,5R)-3-hydroxy-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate?
The canonical SMILES for [(3R,5R)-3-hydroxy-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)C[C@@H](O)CC(=O)OC.
What is the InChIKey of [(3R,5R)-3-hydroxy-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate?
The InChIKey is RNQUQFJBAHNFCZ-NCXUSEDFSA-N. The full InChI is InChI=1S/C21H40O7/c1-4-6-8-10-16(22)12-17(23)15-21(26)28-19(11-9-7-5-2)13-18(24)14-20(25)27-3/h16-19,22-24H,4-15H2,1-3H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of [(3R,5R)-3-hydroxy-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate?
[(3R,5R)-3-hydroxy-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate has a molecular weight of 404.54 g/mol, XLogP of 2.87, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-hydroxy-1-methoxy-1-oxodecan-5-yl] (3R,5R)-3,5-dihydroxydecanoate is sourced from PubChem (CID 132551411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).