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

C20H28O5 — CID 71726410

IUPAC(2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@H](/C=C(\C)CCC[C@](C)(O)C2=CC(=O)C(C)(C)O2)C1
InChIInChI=1S/C20H28O5/c1-13(9-15-10-14(2)11-18(22)24-15)7-6-8-20(5,23)17-12-16(21)19(3,4)25-17/h9,11-12,15,23H,6-8,10H2,1-5H3/b13-9+/t15-,20+/m1/s1
InChIKeyBNEONHJMPXMLIV-TWSSUNLLSA-N
MW348.44 g/mol
LogP3.38
Rot. Bonds6

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

(2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one (PubChem CID 71726410) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
PubChem CID71726410
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@H](/C=C(\C)CCC[C@](C)(O)C2=CC(=O)C(C)(C)O2)C1
InChIInChI=1S/C20H28O5/c1-13(9-15-10-14(2)11-18(22)24-15)7-6-8-20(5,23)17-12-16(21)19(3,4)25-17/h9,11-12,15,23H,6-8,10H2,1-5H3/b13-9+/t15-,20+/m1/s1
InChIKeyBNEONHJMPXMLIV-TWSSUNLLSA-N
XLogP3.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one (CID 71726410) is (2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one is CC1=CC(=O)O[C@H](/C=C(\C)CCC[C@](C)(O)C2=CC(=O)C(C)(C)O2)C1.
What is the InChIKey of (2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is BNEONHJMPXMLIV-TWSSUNLLSA-N. The full InChI is InChI=1S/C20H28O5/c1-13(9-15-10-14(2)11-18(22)24-15)7-6-8-20(5,23)17-12-16(21)19(3,4)25-17/h9,11-12,15,23H,6-8,10H2,1-5H3/b13-9+/t15-,20+/m1/s1.
What are the key properties of (2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one?
(2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 348.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 71726410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).