(2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one

C28H38O4 — CID 154608065

IUPAC(2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one
SMILESC/C=C/[C@@H]1O[C@H](C/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H]2CC=CC(=O)O2)CC(=O)[C@@H]1C
InChIInChI=1S/C28H38O4/c1-6-10-27-23(5)26(29)19-25(31-27)12-8-7-11-20(2)17-22(4)18-21(3)15-16-24-13-9-14-28(30)32-24/h6-11,14-16,18,22-25,27H,12-13,17,19H2,1-5H3/b8-7+,10-6+,16-15+,20-11+,21-18-/t22-,23+,24-,25-,27+/m1/s1
InChIKeyPGEIDUVOFCOVSJ-GMEYKWIESA-N
MW438.61 g/mol
LogP6.22
Rot. Bonds9

About (2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one

(2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one (PubChem CID 154608065) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one.

Molecular Properties

Compound Name(2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one
PubChem CID154608065
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name(2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one
SMILESC/C=C/[C@@H]1O[C@H](C/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H]2CC=CC(=O)O2)CC(=O)[C@@H]1C
InChIInChI=1S/C28H38O4/c1-6-10-27-23(5)26(29)19-25(31-27)12-8-7-11-20(2)17-22(4)18-21(3)15-16-24-13-9-14-28(30)32-24/h6-11,14-16,18,22-25,27H,12-13,17,19H2,1-5H3/b8-7+,10-6+,16-15+,20-11+,21-18-/t22-,23+,24-,25-,27+/m1/s1
InChIKeyPGEIDUVOFCOVSJ-GMEYKWIESA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one?
The IUPAC name of (2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one (CID 154608065) is (2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one.
What is the SMILES notation for (2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one?
The canonical SMILES for (2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one is C/C=C/[C@@H]1O[C@H](C/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H]2CC=CC(=O)O2)CC(=O)[C@@H]1C.
What is the InChIKey of (2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one?
The InChIKey is PGEIDUVOFCOVSJ-GMEYKWIESA-N. The full InChI is InChI=1S/C28H38O4/c1-6-10-27-23(5)26(29)19-25(31-27)12-8-7-11-20(2)17-22(4)18-21(3)15-16-24-13-9-14-28(30)32-24/h6-11,14-16,18,22-25,27H,12-13,17,19H2,1-5H3/b8-7+,10-6+,16-15+,20-11+,21-18-/t22-,23+,24-,25-,27+/m1/s1.
What are the key properties of (2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one?
(2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one has a molecular weight of 438.61 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R)-3-methyl-2-[(E)-prop-1-enyl]-6-[(2E,4E,7R,8Z,10E)-5,7,9-trimethyl-11-[(2R)-6-oxo-2,3-dihydropyran-2-yl]undeca-2,4,8,10-tetraenyl]oxan-4-one is sourced from PubChem (CID 154608065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).