(2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol

C9H16O3 — CID 163195656

IUPAC(2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol
SMILESC/C=C/C=C(/OC)[C@H](O)[C@H](C)O
InChIInChI=1S/C9H16O3/c1-4-5-6-8(12-3)9(11)7(2)10/h4-7,9-11H,1-3H3/b5-4+,8-6+/t7-,9+/m0/s1
InChIKeyZPDLFPKAXILTNN-LFKNHHAASA-N
MW172.22 g/mol
LogP0.83
Rot. Bonds4

About (2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol

(2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol (PubChem CID 163195656) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol
PubChem CID163195656
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol
SMILESC/C=C/C=C(/OC)[C@H](O)[C@H](C)O
InChIInChI=1S/C9H16O3/c1-4-5-6-8(12-3)9(11)7(2)10/h4-7,9-11H,1-3H3/b5-4+,8-6+/t7-,9+/m0/s1
InChIKeyZPDLFPKAXILTNN-LFKNHHAASA-N
XLogP0.83
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol?
The IUPAC name of (2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol (CID 163195656) is (2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol.
What is the SMILES notation for (2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol?
The canonical SMILES for (2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol is C/C=C/C=C(/OC)[C@H](O)[C@H](C)O.
What is the InChIKey of (2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol?
The InChIKey is ZPDLFPKAXILTNN-LFKNHHAASA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-6-8(12-3)9(11)7(2)10/h4-7,9-11H,1-3H3/b5-4+,8-6+/t7-,9+/m0/s1.
What are the key properties of (2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol?
(2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol has a molecular weight of 172.22 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4E,6E)-4-methoxyocta-4,6-diene-2,3-diol is sourced from PubChem (CID 163195656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).