(2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one

C20H28O5 — CID 71726328

IUPAC(2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@@H](C1)/C=C(\C)/[C@H](CC[C@@H](C)C2=CC(=O)C(O2)(C)C)O
InChIInChI=1S/C20H28O5/c1-12-8-15(24-19(23)9-12)10-14(3)16(21)7-6-13(2)17-11-18(22)20(4,5)25-17/h9-11,13,15-16,21H,6-8H2,1-5H3/b14-10+/t13-,15+,16+/m1/s1
InChIKeyMVGBWGQAUHVNGU-QUQBVAGWSA-N
MW348.40 g/mol
LogP2.60
Rot. Bonds6

About (2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one

(2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one (PubChem CID 71726328) has the molecular formula C20H28O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
PubChem CID71726328
Molecular FormulaC20H28O5
Molecular Weight348.40 g/mol
Exact Mass348.19
IUPAC Name(2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@@H](C1)/C=C(\C)/[C@H](CC[C@@H](C)C2=CC(=O)C(O2)(C)C)O
InChIInChI=1S/C20H28O5/c1-12-8-15(24-19(23)9-12)10-14(3)16(21)7-6-13(2)17-11-18(22)20(4,5)25-17/h9-11,13,15-16,21H,6-8H2,1-5H3/b14-10+/t13-,15+,16+/m1/s1
InChIKeyMVGBWGQAUHVNGU-QUQBVAGWSA-N
XLogP2.60
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity638

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
CID 71726329
Nemoralisin
CID 73354988
Antroquinonol S
CID 139589780
[(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate
CID 86287607
[(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate
CID 86287608
[2-[(1R,5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
CID 145967560
[(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] acetate
CID 15667575
[(E,2S,5R,6R,7R,8R)-7-acetyloxy-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-3-en-5-yl] propanoate
CID 15667576
[(E,2R,3R,4R,5R,8S)-5-acetyloxy-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-8-[6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethylnon-6-en-3-yl] propanoate
CID 15667577
ACRL Toxin I B
CID 54720478
4-Hydroxy-2-(2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl)-2,3-dihydropyran-6-one
CID 76184551
(2R)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
CID 92476759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one (CID 71726328) is (2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one is CC1=CC(=O)O[C@@H](C1)/C=C(\C)/[C@H](CC[C@@H](C)C2=CC(=O)C(O2)(C)C)O.
What is the InChIKey of (2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is MVGBWGQAUHVNGU-QUQBVAGWSA-N. The full InChI is InChI=1S/C20H28O5/c1-12-8-15(24-19(23)9-12)10-14(3)16(21)7-6-13(2)17-11-18(22)20(4,5)25-17/h9-11,13,15-16,21H,6-8H2,1-5H3/b14-10+/t13-,15+,16+/m1/s1.
What are the key properties of (2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one?
(2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 348.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 71726328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).