(2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one

C15H20O3 — CID 88566476

IUPAC(2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one
SMILESC=C/C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1
InChIInChI=1S/C15H20O3/c1-5-6-7-11(2)10-12(3)13-8-9-14(17-4)15(16)18-13/h5-7,9-10,12-13H,1,8H2,2-4H3/b7-6+,11-10+/t12-,13-/m0/s1
InChIKeyNVPRWILIOCHKNH-FUAFTNLQSA-N
MW248.32 g/mol
LogP3.16
Rot. Bonds5

About (2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one

(2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one (PubChem CID 88566476) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one
PubChem CID88566476
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one
SMILESC=C/C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1
InChIInChI=1S/C15H20O3/c1-5-6-7-11(2)10-12(3)13-8-9-14(17-4)15(16)18-13/h5-7,9-10,12-13H,1,8H2,2-4H3/b7-6+,11-10+/t12-,13-/m0/s1
InChIKeyNVPRWILIOCHKNH-FUAFTNLQSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one (CID 88566476) is (2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one is C=C/C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1.
What is the InChIKey of (2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one?
The InChIKey is NVPRWILIOCHKNH-FUAFTNLQSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-6-7-11(2)10-12(3)13-8-9-14(17-4)15(16)18-13/h5-7,9-10,12-13H,1,8H2,2-4H3/b7-6+,11-10+/t12-,13-/m0/s1.
What are the key properties of (2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one?
(2S)-5-methoxy-2-[(2S,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one has a molecular weight of 248.32 g/mol, XLogP of 3.16, 5 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,3E,5E)-4-methylocta-3,5,7-trien-2-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 88566476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).