(2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one

C19H26O6 — CID 6442150

IUPAC(2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-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\C=C/C=C/CO
InChIInChI=1S/C19H26O6/c1-19(24,12-11-16-9-7-10-18(23)25-16)17(22)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-22,24H,9,13-14H2,1H3/b3-2-,6-4+,8-5-,12-11+/t15-,16+,17+,19+/m0/s1
InChIKeyKTHVJFIZRQNFEZ-DSWNLJKISA-N
MW350.41 g/mol
LogP0.94
Rot. Bonds9

About (2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one

(2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one (PubChem CID 6442150) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is (2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
PubChem CID6442150
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name(2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-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\C=C/C=C/CO
InChIInChI=1S/C19H26O6/c1-19(24,12-11-16-9-7-10-18(23)25-16)17(22)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-22,24H,9,13-14H2,1H3/b3-2-,6-4+,8-5-,12-11+/t15-,16+,17+,19+/m0/s1
InChIKeyKTHVJFIZRQNFEZ-DSWNLJKISA-N
XLogP0.94
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-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,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one (CID 6442150) is (2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-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\C=C/C=C/CO.
What is the InChIKey of (2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
The InChIKey is KTHVJFIZRQNFEZ-DSWNLJKISA-N. The full InChI is InChI=1S/C19H26O6/c1-19(24,12-11-16-9-7-10-18(23)25-16)17(22)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-22,24H,9,13-14H2,1H3/b3-2-,6-4+,8-5-,12-11+/t15-,16+,17+,19+/m0/s1.
What are the key properties of (2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one has a molecular weight of 350.41 g/mol, XLogP of 0.94, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 6442150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).