(2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one

C27H38O5 — CID 101248919

IUPAC(2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
SMILESC/C=C/[C@@H]1O[C@H]([C@H](O)/C=C/C=C/C[C@@H](C)/C=C(C)\C=C\[C@H]2CC=CC(=O)O2)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C27H38O5/c1-5-10-25-21(4)24(29)18-26(32-25)23(28)13-8-6-7-11-19(2)17-20(3)15-16-22-12-9-14-27(30)31-22/h5-10,13-17,19,21-26,28-29H,11-12,18H2,1-4H3/b7-6+,10-5+,13-8+,16-15+,20-17-/t19-,21+,22-,23-,24-,25+,26+/m1/s1
InChIKeyJERLXLTXWGZZDN-YRCSHCDNSA-N
MW442.60 g/mol
LogP4.59
Rot. Bonds9

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

(2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one (PubChem CID 101248919) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
PubChem CID101248919
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name(2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
SMILESC/C=C/[C@@H]1O[C@H]([C@H](O)/C=C/C=C/C[C@@H](C)/C=C(C)\C=C\[C@H]2CC=CC(=O)O2)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C27H38O5/c1-5-10-25-21(4)24(29)18-26(32-25)23(28)13-8-6-7-11-19(2)17-20(3)15-16-22-12-9-14-27(30)31-22/h5-10,13-17,19,21-26,28-29H,11-12,18H2,1-4H3/b7-6+,10-5+,13-8+,16-15+,20-17-/t19-,21+,22-,23-,24-,25+,26+/m1/s1
InChIKeyJERLXLTXWGZZDN-YRCSHCDNSA-N
XLogP4.59
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one (CID 101248919) is (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one is C/C=C/[C@@H]1O[C@H]([C@H](O)/C=C/C=C/C[C@@H](C)/C=C(C)\C=C\[C@H]2CC=CC(=O)O2)C[C@@H](O)[C@@H]1C.
What is the InChIKey of (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
The InChIKey is JERLXLTXWGZZDN-YRCSHCDNSA-N. The full InChI is InChI=1S/C27H38O5/c1-5-10-25-21(4)24(29)18-26(32-25)23(28)13-8-6-7-11-19(2)17-20(3)15-16-22-12-9-14-27(30)31-22/h5-10,13-17,19,21-26,28-29H,11-12,18H2,1-4H3/b7-6+,10-5+,13-8+,16-15+,20-17-/t19-,21+,22-,23-,24-,25+,26+/m1/s1.
What are the key properties of (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one has a molecular weight of 442.60 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3Z,5R,7E,9E,11R)-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5-dimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 101248919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).