(2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one

C14H19IO5 — CID 11361397

IUPAC(2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one
SMILESC[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@H](O)C[C@@H](O)/C=C\I
InChIInChI=1S/C14H19IO5/c1-14(19,12(17)9-10(16)6-8-15)7-5-11-3-2-4-13(18)20-11/h2,4-8,10-12,16-17,19H,3,9H2,1H3/b7-5+,8-6-/t10-,11+,12+,14+/m0/s1
InChIKeyKKGGPQSVWMSEET-SDBXSACNSA-N
MW394.21 g/mol
LogP1.23
Rot. Bonds6

About (2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one

(2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one (PubChem CID 11361397) has the molecular formula C14H19IO5 and a molecular weight of 394.21 g/mol. Its IUPAC name is (2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one
PubChem CID11361397
Molecular FormulaC14H19IO5
Molecular Weight394.21 g/mol
Exact Mass394.03
IUPAC Name(2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one
SMILESC[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@H](O)C[C@@H](O)/C=C\I
InChIInChI=1S/C14H19IO5/c1-14(19,12(17)9-10(16)6-8-15)7-5-11-3-2-4-13(18)20-11/h2,4-8,10-12,16-17,19H,3,9H2,1H3/b7-5+,8-6-/t10-,11+,12+,14+/m0/s1
InChIKeyKKGGPQSVWMSEET-SDBXSACNSA-N
XLogP1.23
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one (CID 11361397) is (2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one is C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@H](O)C[C@@H](O)/C=C\I.
What is the InChIKey of (2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is KKGGPQSVWMSEET-SDBXSACNSA-N. The full InChI is InChI=1S/C14H19IO5/c1-14(19,12(17)9-10(16)6-8-15)7-5-11-3-2-4-13(18)20-11/h2,4-8,10-12,16-17,19H,3,9H2,1H3/b7-5+,8-6-/t10-,11+,12+,14+/m0/s1.
What are the key properties of (2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 394.21 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11361397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).