(2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one

C22H32O5 — CID 10762085

IUPAC(2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one
SMILESCC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2CC(OC)=C(CO)C(=O)O2)CC=C1C
InChIInChI=1S/C22H32O5/c1-6-19-15(3)8-10-20(27-19)16(4)11-14(2)7-9-17-12-21(25-5)18(13-23)22(24)26-17/h7-9,11,14,17,19-20,23H,6,10,12-13H2,1-5H3/b9-7+,16-11+/t14-,17+,19-,20-/m1/s1
InChIKeyMEBIEOPXFPLSPF-AKKMNRGHSA-N
MW376.49 g/mol
LogP3.85
Rot. Bonds7

About (2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one

(2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one (PubChem CID 10762085) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one
PubChem CID10762085
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one
SMILESCC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2CC(OC)=C(CO)C(=O)O2)CC=C1C
InChIInChI=1S/C22H32O5/c1-6-19-15(3)8-10-20(27-19)16(4)11-14(2)7-9-17-12-21(25-5)18(13-23)22(24)26-17/h7-9,11,14,17,19-20,23H,6,10,12-13H2,1-5H3/b9-7+,16-11+/t14-,17+,19-,20-/m1/s1
InChIKeyMEBIEOPXFPLSPF-AKKMNRGHSA-N
XLogP3.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.85
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 (2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one (CID 10762085) is (2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one is CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2CC(OC)=C(CO)C(=O)O2)CC=C1C.
What is the InChIKey of (2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one?
The InChIKey is MEBIEOPXFPLSPF-AKKMNRGHSA-N. The full InChI is InChI=1S/C22H32O5/c1-6-19-15(3)8-10-20(27-19)16(4)11-14(2)7-9-17-12-21(25-5)18(13-23)22(24)26-17/h7-9,11,14,17,19-20,23H,6,10,12-13H2,1-5H3/b9-7+,16-11+/t14-,17+,19-,20-/m1/s1.
What are the key properties of (2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one has a molecular weight of 376.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-5-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 10762085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).