(3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid

C18H28O5 — CID 162887332

IUPAC(3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid
SMILESC=C(CC[C@@H](/C=C/[C@@](C)(O)CC(=O)O)C(C)C)[C@@H]1CCC(=O)O1
InChIInChI=1S/C18H28O5/c1-12(2)14(9-10-18(4,22)11-16(19)20)6-5-13(3)15-7-8-17(21)23-15/h9-10,12,14-15,22H,3,5-8,11H2,1-2,4H3,(H,19,20)/b10-9+/t14-,15-,18+/m0/s1
InChIKeyLXDMRAQTUIZMLS-DWYJDNMASA-N
MW324.42 g/mol
LogP3.08
Rot. Bonds9

About (3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid

(3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid (PubChem CID 162887332) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid.

Molecular Properties

Compound Name(3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid
PubChem CID162887332
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid
SMILESC=C(CC[C@@H](/C=C/[C@@](C)(O)CC(=O)O)C(C)C)[C@@H]1CCC(=O)O1
InChIInChI=1S/C18H28O5/c1-12(2)14(9-10-18(4,22)11-16(19)20)6-5-13(3)15-7-8-17(21)23-15/h9-10,12,14-15,22H,3,5-8,11H2,1-2,4H3,(H,19,20)/b10-9+/t14-,15-,18+/m0/s1
InChIKeyLXDMRAQTUIZMLS-DWYJDNMASA-N
XLogP3.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid 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 (3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid?
The IUPAC name of (3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid (CID 162887332) is (3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid.
What is the SMILES notation for (3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid?
The canonical SMILES for (3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid is C=C(CC[C@@H](/C=C/[C@@](C)(O)CC(=O)O)C(C)C)[C@@H]1CCC(=O)O1.
What is the InChIKey of (3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid?
The InChIKey is LXDMRAQTUIZMLS-DWYJDNMASA-N. The full InChI is InChI=1S/C18H28O5/c1-12(2)14(9-10-18(4,22)11-16(19)20)6-5-13(3)15-7-8-17(21)23-15/h9-10,12,14-15,22H,3,5-8,11H2,1-2,4H3,(H,19,20)/b10-9+/t14-,15-,18+/m0/s1.
What are the key properties of (3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid?
(3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid has a molecular weight of 324.42 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid is sourced from PubChem (CID 162887332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).