ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate

C11H20O5 — CID 125476009

IUPACethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H20O5/c1-3-16-11(15)8(2)5-4-6-9(13)10(14)7-12/h5,9-10,12-14H,3-4,6-7H2,1-2H3/b8-5+/t9-,10+/m0/s1
InChIKeyASVZIEBPTFQAQT-AIYFBYTFSA-N
MW232.28 g/mol
LogP-0.01
Rot. Bonds7

About ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate

ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate (PubChem CID 125476009) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate.

Molecular Properties

Compound Nameethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate
PubChem CID125476009
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Nameethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H20O5/c1-3-16-11(15)8(2)5-4-6-9(13)10(14)7-12/h5,9-10,12-14H,3-4,6-7H2,1-2H3/b8-5+/t9-,10+/m0/s1
InChIKeyASVZIEBPTFQAQT-AIYFBYTFSA-N
XLogP-0.01
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate?
The IUPAC name of ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate (CID 125476009) is ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate.
What is the SMILES notation for ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate?
The canonical SMILES for ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate is CCOC(=O)/C(C)=C/CC[C@H](O)[C@H](O)CO.
What is the InChIKey of ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate?
The InChIKey is ASVZIEBPTFQAQT-AIYFBYTFSA-N. The full InChI is InChI=1S/C11H20O5/c1-3-16-11(15)8(2)5-4-6-9(13)10(14)7-12/h5,9-10,12-14H,3-4,6-7H2,1-2H3/b8-5+/t9-,10+/m0/s1.
What are the key properties of ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate?
ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate has a molecular weight of 232.28 g/mol, XLogP of -0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate is sourced from PubChem (CID 125476009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).