(3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid

C13H20O5 — CID 125416509

IUPAC(3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid
SMILESCOC(=O)/C(C)=C/C=C/C[C@@H](C)[C@@H](O)CC(=O)O
InChIInChI=1S/C13H20O5/c1-9(11(14)8-12(15)16)6-4-5-7-10(2)13(17)18-3/h4-5,7,9,11,14H,6,8H2,1-3H3,(H,15,16)/b5-4+,10-7+/t9-,11+/m1/s1
InChIKeySJGQDRGIIKTZAH-PULHGADDSA-N
MW256.30 g/mol
LogP1.52
Rot. Bonds7

About (3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid

(3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid (PubChem CID 125416509) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid.

Molecular Properties

Compound Name(3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid
PubChem CID125416509
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid
SMILESCOC(=O)/C(C)=C/C=C/C[C@@H](C)[C@@H](O)CC(=O)O
InChIInChI=1S/C13H20O5/c1-9(11(14)8-12(15)16)6-4-5-7-10(2)13(17)18-3/h4-5,7,9,11,14H,6,8H2,1-3H3,(H,15,16)/b5-4+,10-7+/t9-,11+/m1/s1
InChIKeySJGQDRGIIKTZAH-PULHGADDSA-N
XLogP1.52
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid?
The IUPAC name of (3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid (CID 125416509) is (3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid.
What is the SMILES notation for (3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid?
The canonical SMILES for (3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid is COC(=O)/C(C)=C/C=C/C[C@@H](C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid?
The InChIKey is SJGQDRGIIKTZAH-PULHGADDSA-N. The full InChI is InChI=1S/C13H20O5/c1-9(11(14)8-12(15)16)6-4-5-7-10(2)13(17)18-3/h4-5,7,9,11,14H,6,8H2,1-3H3,(H,15,16)/b5-4+,10-7+/t9-,11+/m1/s1.
What are the key properties of (3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid?
(3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6E,8E)-3-hydroxy-10-methoxy-4,9-dimethyl-10-oxodeca-6,8-dienoic acid is sourced from PubChem (CID 125416509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).