[(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate

C25H38O7 — CID 162893310

IUPAC[(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
SMILESCC(/C=C/C(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](C)C[C@@H](C)C[C@]1(C)O[C@@H]1C)=C\[C@@H](CO)CCO
InChIInChI=1S/C25H38O7/c1-16(13-20(15-27)10-11-26)6-8-22(28)30-21-7-9-23(29)31-24(21)18(3)12-17(2)14-25(5)19(4)32-25/h6-9,13,17-21,24,26-27H,10-12,14-15H2,1-5H3/b8-6+,16-13+/t17-,18+,19-,20+,21-,24-,25+/m1/s1
InChIKeyAOHWBVWZGFQODA-SFICGUHBSA-N
MW450.57 g/mol
LogP3.10
Rot. Bonds12

About [(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate

[(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate (PubChem CID 162893310) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is [(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate.

Molecular Properties

Compound Name[(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
PubChem CID162893310
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name[(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
SMILESCC(/C=C/C(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](C)C[C@@H](C)C[C@]1(C)O[C@@H]1C)=C\[C@@H](CO)CCO
InChIInChI=1S/C25H38O7/c1-16(13-20(15-27)10-11-26)6-8-22(28)30-21-7-9-23(29)31-24(21)18(3)12-17(2)14-25(5)19(4)32-25/h6-9,13,17-21,24,26-27H,10-12,14-15H2,1-5H3/b8-6+,16-13+/t17-,18+,19-,20+,21-,24-,25+/m1/s1
InChIKeyAOHWBVWZGFQODA-SFICGUHBSA-N
XLogP3.10
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
CID 75696809
[(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
CID 162985100
(2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
CID 102356826
[2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 19793633
[2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 75052020
(2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one
CID 11770562
(2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one
CID 135044590
ethyl (2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate
CID 101264016
2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one
CID 130145201
2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 139588236
[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate
CID 10058507
(3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid
CID 163025220

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The IUPAC name of [(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate (CID 162893310) is [(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate.
What is the SMILES notation for [(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The canonical SMILES for [(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate is CC(/C=C/C(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](C)C[C@@H](C)C[C@]1(C)O[C@@H]1C)=C\[C@@H](CO)CCO.
What is the InChIKey of [(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The InChIKey is AOHWBVWZGFQODA-SFICGUHBSA-N. The full InChI is InChI=1S/C25H38O7/c1-16(13-20(15-27)10-11-26)6-8-22(28)30-21-7-9-23(29)31-24(21)18(3)12-17(2)14-25(5)19(4)32-25/h6-9,13,17-21,24,26-27H,10-12,14-15H2,1-5H3/b8-6+,16-13+/t17-,18+,19-,20+,21-,24-,25+/m1/s1.
What are the key properties of [(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
[(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate has a molecular weight of 450.57 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(2S,4R)-5-[(2S,3R)-2,3-dimethyloxiran-2-yl]-4-methylpentan-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate is sourced from PubChem (CID 162893310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).