methyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate

C11H18O5 — CID 131865162

IUPACmethyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate
SMILESC=C[C@@H](OC(C)=O)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C11H18O5/c1-4-10(16-8(2)12)9(13)6-5-7-11(14)15-3/h4,9-10,13H,1,5-7H2,2-3H3/t9-,10+/m0/s1
InChIKeyPIARXUKVWCSDGK-VHSXEESVSA-N
MW230.26 g/mol
LogP0.81
Rot. Bonds7

About methyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate

methyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate (PubChem CID 131865162) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate.

Molecular Properties

Compound Namemethyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate
PubChem CID131865162
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate
SMILESC=C[C@@H](OC(C)=O)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C11H18O5/c1-4-10(16-8(2)12)9(13)6-5-7-11(14)15-3/h4,9-10,13H,1,5-7H2,2-3H3/t9-,10+/m0/s1
InChIKeyPIARXUKVWCSDGK-VHSXEESVSA-N
XLogP0.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-acetyloxy-5-hydroxyoct-7-enoate
CID 121222388
methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate
CID 131850574
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (5R)-5-formyloxyhept-6-enoate
CID 174511231
methyl 5,6-dihydroxy-7-methylnonadec-7-enoate
CID 173420098
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
dimethyl 2-hydroxyhexanedioate
CID 13448463
(6S,7R)-6,7-dihydroxynon-8-en-2-one
CID 59003863
methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
CID 10687049
methyl 9,10-dihydroxydodecanoate
CID 15693504
methyl 14-acetyloxyhexadecanoate
CID 71410392

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate?
The IUPAC name of methyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate (CID 131865162) is methyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate.
What is the SMILES notation for methyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate?
The canonical SMILES for methyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate is C=C[C@@H](OC(C)=O)[C@@H](O)CCCC(=O)OC.
What is the InChIKey of methyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate?
The InChIKey is PIARXUKVWCSDGK-VHSXEESVSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-10(16-8(2)12)9(13)6-5-7-11(14)15-3/h4,9-10,13H,1,5-7H2,2-3H3/t9-,10+/m0/s1.
What are the key properties of methyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate?
methyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate has a molecular weight of 230.26 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R)-6-acetyloxy-5-hydroxyoct-7-enoate is sourced from PubChem (CID 131865162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).