(2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one

C19H25ClO3 — CID 163108538

IUPAC(2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)O[C@H](CC/C=C/C=C\[C@H](C)/C=C/C(C)=C/Cl)C1
InChIInChI=1S/C19H25ClO3/c1-15(10-11-16(2)14-20)8-6-4-5-7-9-17-12-18(22-3)13-19(21)23-17/h4-6,8,10-11,13-15,17H,7,9,12H2,1-3H3/b5-4+,8-6-,11-10+,16-14+/t15-,17+/m0/s1
InChIKeyFFQPDMLQLMDNCB-IXTQFYLOSA-N
MW336.86 g/mol
LogP5.06
Rot. Bonds8

About (2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one

(2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one (PubChem CID 163108538) has the molecular formula C19H25ClO3 and a molecular weight of 336.86 g/mol. Its IUPAC name is (2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one
PubChem CID163108538
Molecular FormulaC19H25ClO3
Molecular Weight336.86 g/mol
Exact Mass336.15
IUPAC Name(2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)O[C@H](CC/C=C/C=C\[C@H](C)/C=C/C(C)=C/Cl)C1
InChIInChI=1S/C19H25ClO3/c1-15(10-11-16(2)14-20)8-6-4-5-7-9-17-12-18(22-3)13-19(21)23-17/h4-6,8,10-11,13-15,17H,7,9,12H2,1-3H3/b5-4+,8-6-,11-10+,16-14+/t15-,17+/m0/s1
InChIKeyFFQPDMLQLMDNCB-IXTQFYLOSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.86
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one (CID 163108538) is (2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one is COC1=CC(=O)O[C@H](CC/C=C/C=C\[C@H](C)/C=C/C(C)=C/Cl)C1.
What is the InChIKey of (2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one?
The InChIKey is FFQPDMLQLMDNCB-IXTQFYLOSA-N. The full InChI is InChI=1S/C19H25ClO3/c1-15(10-11-16(2)14-20)8-6-4-5-7-9-17-12-18(22-3)13-19(21)23-17/h4-6,8,10-11,13-15,17H,7,9,12H2,1-3H3/b5-4+,8-6-,11-10+,16-14+/t15-,17+/m0/s1.
What are the key properties of (2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one?
(2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one has a molecular weight of 336.86 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 163108538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).