methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate

C12H22O4 — CID 11195586

IUPACmethyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate
SMILESCOC(=O)C/C=C(\C)[C@H](C)[C@H](O)[C@@H](C)CO
InChIInChI=1S/C12H22O4/c1-8(5-6-11(14)16-4)10(3)12(15)9(2)7-13/h5,9-10,12-13,15H,6-7H2,1-4H3/b8-5+/t9-,10-,12+/m0/s1
InChIKeyDBQMCMKTTBRSLV-WFANVPARSA-N
MW230.30 g/mol
LogP1.12
Rot. Bonds6

About methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate

methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate (PubChem CID 11195586) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate
PubChem CID11195586
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate
SMILESCOC(=O)C/C=C(\C)[C@H](C)[C@H](O)[C@@H](C)CO
InChIInChI=1S/C12H22O4/c1-8(5-6-11(14)16-4)10(3)12(15)9(2)7-13/h5,9-10,12-13,15H,6-7H2,1-4H3/b8-5+/t9-,10-,12+/m0/s1
InChIKeyDBQMCMKTTBRSLV-WFANVPARSA-N
XLogP1.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-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 methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate?
The IUPAC name of methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate (CID 11195586) is methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate.
What is the SMILES notation for methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate?
The canonical SMILES for methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate is COC(=O)C/C=C(\C)[C@H](C)[C@H](O)[C@@H](C)CO.
What is the InChIKey of methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate?
The InChIKey is DBQMCMKTTBRSLV-WFANVPARSA-N. The full InChI is InChI=1S/C12H22O4/c1-8(5-6-11(14)16-4)10(3)12(15)9(2)7-13/h5,9-10,12-13,15H,6-7H2,1-4H3/b8-5+/t9-,10-,12+/m0/s1.
What are the key properties of methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate?
methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate has a molecular weight of 230.30 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate is sourced from PubChem (CID 11195586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).