(2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one

C14H20O3 — CID 91563713

IUPAC(2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one
SMILESCC=CC(C)=C[C@H](C)[C@@H]1CC=C(OC)C(=O)O1
InChIInChI=1S/C14H20O3/c1-5-6-10(2)9-11(3)12-7-8-13(16-4)14(15)17-12/h5-6,8-9,11-12H,7H2,1-4H3/t11-,12-/m0/s1
InChIKeyOCYKKNOLUCMESA-RYUDHWBXSA-N
MW236.31 g/mol
LogP2.99
Rot. Bonds4

About (2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one

(2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one (PubChem CID 91563713) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one
PubChem CID91563713
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one
SMILESCC=CC(C)=C[C@H](C)[C@@H]1CC=C(OC)C(=O)O1
InChIInChI=1S/C14H20O3/c1-5-6-10(2)9-11(3)12-7-8-13(16-4)14(15)17-12/h5-6,8-9,11-12H,7H2,1-4H3/t11-,12-/m0/s1
InChIKeyOCYKKNOLUCMESA-RYUDHWBXSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one 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 (2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one (CID 91563713) is (2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one is CC=CC(C)=C[C@H](C)[C@@H]1CC=C(OC)C(=O)O1.
What is the InChIKey of (2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one?
The InChIKey is OCYKKNOLUCMESA-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-6-10(2)9-11(3)12-7-8-13(16-4)14(15)17-12/h5-6,8-9,11-12H,7H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of (2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one?
(2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one has a molecular weight of 236.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-2-[(2S)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 91563713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).