(2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one

C13H17IO3 — CID 59202258

IUPAC(2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\I)OC1=O
InChIInChI=1S/C13H17IO3/c1-9(6-7-14)8-10(2)11-4-5-12(16-3)13(15)17-11/h5-8,10-11H,4H2,1-3H3/b7-6-,9-8+/t10-,11-/m0/s1
InChIKeyPCQSEGAJVJGHSU-JHGQCBIDSA-N
MW348.18 g/mol
LogP3.36
Rot. Bonds4

About (2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one

(2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one (PubChem CID 59202258) has the molecular formula C13H17IO3 and a molecular weight of 348.18 g/mol. Its IUPAC name is (2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one
PubChem CID59202258
Molecular FormulaC13H17IO3
Molecular Weight348.18 g/mol
Exact Mass348.02
IUPAC Name(2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\I)OC1=O
InChIInChI=1S/C13H17IO3/c1-9(6-7-14)8-10(2)11-4-5-12(16-3)13(15)17-11/h5-8,10-11H,4H2,1-3H3/b7-6-,9-8+/t10-,11-/m0/s1
InChIKeyPCQSEGAJVJGHSU-JHGQCBIDSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one (CID 59202258) is (2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one is COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\I)OC1=O.
What is the InChIKey of (2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one?
The InChIKey is PCQSEGAJVJGHSU-JHGQCBIDSA-N. The full InChI is InChI=1S/C13H17IO3/c1-9(6-7-14)8-10(2)11-4-5-12(16-3)13(15)17-11/h5-8,10-11H,4H2,1-3H3/b7-6-,9-8+/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one?
(2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one has a molecular weight of 348.18 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3E,5Z)-6-iodo-4-methylhexa-3,5-dien-2-yl]-5-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 59202258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).