ethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate

C11H20O6 — CID 135016226

IUPACethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate
SMILESC=C(C)[C@H](OO)[C@@H](O)C[C@H](O)CC(=O)OCC
InChIInChI=1S/C11H20O6/c1-4-16-10(14)6-8(12)5-9(13)11(17-15)7(2)3/h8-9,11-13,15H,2,4-6H2,1,3H3/t8-,9-,11-/m0/s1
InChIKeyVAIRUKIGGKBMJL-QXEWZRGKSA-N
MW248.27 g/mol
LogP0.49
Rot. Bonds8

About ethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate

ethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate (PubChem CID 135016226) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is ethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate.

Molecular Properties

Compound Nameethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate
PubChem CID135016226
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Nameethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate
SMILESC=C(C)[C@H](OO)[C@@H](O)C[C@H](O)CC(=O)OCC
InChIInChI=1S/C11H20O6/c1-4-16-10(14)6-8(12)5-9(13)11(17-15)7(2)3/h8-9,11-13,15H,2,4-6H2,1,3H3/t8-,9-,11-/m0/s1
InChIKeyVAIRUKIGGKBMJL-QXEWZRGKSA-N
XLogP0.49
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate?
The IUPAC name of ethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate (CID 135016226) is ethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate.
What is the SMILES notation for ethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate?
The canonical SMILES for ethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate is C=C(C)[C@H](OO)[C@@H](O)C[C@H](O)CC(=O)OCC.
What is the InChIKey of ethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate?
The InChIKey is VAIRUKIGGKBMJL-QXEWZRGKSA-N. The full InChI is InChI=1S/C11H20O6/c1-4-16-10(14)6-8(12)5-9(13)11(17-15)7(2)3/h8-9,11-13,15H,2,4-6H2,1,3H3/t8-,9-,11-/m0/s1.
What are the key properties of ethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate?
ethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate has a molecular weight of 248.27 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5S,6S)-6-hydroperoxy-3,5-dihydroxy-7-methyloct-7-enoate is sourced from PubChem (CID 135016226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).