2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate

C26H48O9 — CID 123807863

IUPAC2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate
SMILESCCCCCCCCC(O)C(=O)OC(=O)CCCCCCCCC(O)C1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H48O9/c1-3-4-5-6-9-13-16-20(28)26(33)35-21(29)17-14-11-8-7-10-12-15-19(27)25-24(32)23(31)22(30)18(2)34-25/h18-20,22-25,27-28,30-32H,3-17H2,1-2H3/t18-,19?,20?,22-,23+,24+,25?/m1/s1
InChIKeyJCHKYEMJAJHLCR-HACNLMIJSA-N
MW504.66 g/mol
LogP2.52
Rot. Bonds18

About 2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate

2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate (PubChem CID 123807863) has the molecular formula C26H48O9 and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate.

Molecular Properties

Compound Name2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate
PubChem CID123807863
Molecular FormulaC26H48O9
Molecular Weight504.66 g/mol
Exact Mass504.33
IUPAC Name2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate
SMILESCCCCCCCCC(O)C(=O)OC(=O)CCCCCCCCC(O)C1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H48O9/c1-3-4-5-6-9-13-16-20(28)26(33)35-21(29)17-14-11-8-7-10-12-15-19(27)25-24(32)23(31)22(30)18(2)34-25/h18-20,22-25,27-28,30-32H,3-17H2,1-2H3/t18-,19?,20?,22-,23+,24+,25?/m1/s1
InChIKeyJCHKYEMJAJHLCR-HACNLMIJSA-N
XLogP2.52
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate with MolForge

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Related Compounds

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CID 101093236
3-hydroxy-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoic acid
CID 22844829
2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
tetradecanoyl 2-hexyldecanoate
CID 175257900
heptanoyl 2-octyldodecanoate
CID 135235632
2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
CID 87655884
decanoyl 7-hydroxyoctacosanoate
CID 91199944
hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681
10-hydroxyhexadecanoyl 12-hydroxydocosanoate
CID 174632216

Frequently Asked Questions

What is the IUPAC name of 2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate?
The IUPAC name of 2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate (CID 123807863) is 2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate.
What is the SMILES notation for 2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate?
The canonical SMILES for 2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate is CCCCCCCCC(O)C(=O)OC(=O)CCCCCCCCC(O)C1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate?
The InChIKey is JCHKYEMJAJHLCR-HACNLMIJSA-N. The full InChI is InChI=1S/C26H48O9/c1-3-4-5-6-9-13-16-20(28)26(33)35-21(29)17-14-11-8-7-10-12-15-19(27)25-24(32)23(31)22(30)18(2)34-25/h18-20,22-25,27-28,30-32H,3-17H2,1-2H3/t18-,19?,20?,22-,23+,24+,25?/m1/s1.
What are the key properties of 2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate?
2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate has a molecular weight of 504.66 g/mol, XLogP of 2.52, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate is sourced from PubChem (CID 123807863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).