methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate

C17H34O5 — CID 10687049

IUPACmethyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
SMILESCOC(=O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCO
InChIInChI=1S/C17H34O5/c1-22-17(21)13-9-4-2-3-7-11-15(19)16(20)12-8-5-6-10-14-18/h15-16,18-20H,2-14H2,1H3/t15-,16-/m1/s1
InChIKeyRPJKCXYNOLKCID-HZPDHXFCSA-N
MW318.45 g/mol
LogP2.55
Rot. Bonds15

About methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate

methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate (PubChem CID 10687049) has the molecular formula C17H34O5 and a molecular weight of 318.45 g/mol. Its IUPAC name is methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate.

Molecular Properties

Compound Namemethyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
PubChem CID10687049
Molecular FormulaC17H34O5
Molecular Weight318.45 g/mol
Exact Mass318.24
IUPAC Namemethyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
SMILESCOC(=O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCO
InChIInChI=1S/C17H34O5/c1-22-17(21)13-9-4-2-3-7-11-15(19)16(20)12-8-5-6-10-14-18/h15-16,18-20H,2-14H2,1H3/t15-,16-/m1/s1
InChIKeyRPJKCXYNOLKCID-HZPDHXFCSA-N
XLogP2.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 10,18-dihydroxyoctadecanoate
CID 129219404
methyl (9S)-9,16-dihydroxyhexadecanoate
CID 162875043
methyl 9,18-dihydroxy-10-methoxyoctadecanoate
CID 162861022
methyl 14-hydroxytetradecanoate
CID 13245690
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 9,10-dihydroxydodecanoate
CID 15693504
methyl 9,16-dihydroxyhexadecanoate;methyl 10,16-dihydroxyhexadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 16-hydroxyhexadecanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 9,10,16-trihydroxyhexadecanoate
CID 160677125
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate
CID 166581998
methyl 4,8-dihydroxyoctanoate
CID 174750860
methyl (6R)-6,8-dihydroxyoctanoate
CID 10442514
methyl 9-hydroxydecanoate
CID 530430

Frequently Asked Questions

What is the IUPAC name of methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate?
The IUPAC name of methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate (CID 10687049) is methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate.
What is the SMILES notation for methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate?
The canonical SMILES for methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate is COC(=O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCO.
What is the InChIKey of methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate?
The InChIKey is RPJKCXYNOLKCID-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H34O5/c1-22-17(21)13-9-4-2-3-7-11-15(19)16(20)12-8-5-6-10-14-18/h15-16,18-20H,2-14H2,1H3/t15-,16-/m1/s1.
What are the key properties of methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate?
methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate has a molecular weight of 318.45 g/mol, XLogP of 2.55, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate is sourced from PubChem (CID 10687049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).