(2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran

C22H30O4S — CID 11326742

IUPAC(2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran
SMILESCCC(=C/[C@H](C)CCS(=O)(=O)c1ccccc1)/C=C/[C@H]1CC=C[C@H](OC)O1
InChIInChI=1S/C22H30O4S/c1-4-19(13-14-20-9-8-12-22(25-3)26-20)17-18(2)15-16-27(23,24)21-10-6-5-7-11-21/h5-8,10-14,17-18,20,22H,4,9,15-16H2,1-3H3/b14-13+,19-17-/t18-,20-,22-/m1/s1
InChIKeyHGAAZATWMGJHDB-CGUNCFFNSA-N
MW390.55 g/mol
LogP4.70
Rot. Bonds9

About (2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran

(2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran (PubChem CID 11326742) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is (2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran
PubChem CID11326742
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name(2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran
SMILESCCC(=C/[C@H](C)CCS(=O)(=O)c1ccccc1)/C=C/[C@H]1CC=C[C@H](OC)O1
InChIInChI=1S/C22H30O4S/c1-4-19(13-14-20-9-8-12-22(25-3)26-20)17-18(2)15-16-27(23,24)21-10-6-5-7-11-21/h5-8,10-14,17-18,20,22H,4,9,15-16H2,1-3H3/b14-13+,19-17-/t18-,20-,22-/m1/s1
InChIKeyHGAAZATWMGJHDB-CGUNCFFNSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran?
The IUPAC name of (2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran (CID 11326742) is (2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran?
The canonical SMILES for (2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran is CCC(=C/[C@H](C)CCS(=O)(=O)c1ccccc1)/C=C/[C@H]1CC=C[C@H](OC)O1.
What is the InChIKey of (2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran?
The InChIKey is HGAAZATWMGJHDB-CGUNCFFNSA-N. The full InChI is InChI=1S/C22H30O4S/c1-4-19(13-14-20-9-8-12-22(25-3)26-20)17-18(2)15-16-27(23,24)21-10-6-5-7-11-21/h5-8,10-14,17-18,20,22H,4,9,15-16H2,1-3H3/b14-13+,19-17-/t18-,20-,22-/m1/s1.
What are the key properties of (2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran?
(2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran has a molecular weight of 390.55 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-[(1E,3Z,5R)-7-(benzenesulfonyl)-3-ethyl-5-methylhepta-1,3-dienyl]-6-methoxy-3,6-dihydro-2H-pyran is sourced from PubChem (CID 11326742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).