2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol

C33H51NO4 — CID 164622348

IUPAC2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
SMILESCC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(CO)CO)CN3CCCCC3)O
InChIInChI=1S/C33H51NO4/c1-25(13-9-15-28(23-35)24-36)11-8-12-26(2)14-10-17-33(4)18-16-29-30(22-34-19-6-5-7-20-34)31(37)21-27(3)32(29)38-33/h11,14-15,21,35-37H,5-10,12-13,16-20,22-24H2,1-4H3/b25-11+,26-14+/t33-/m1/s1
InChIKeyAIUWMLSHQNDKMG-RPIXCULZSA-N
MW525.80 g/mol
LogP6.80
Rot. Bonds13

About 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol

2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol (PubChem CID 164622348) has the molecular formula C33H51NO4 and a molecular weight of 525.80 g/mol. Its IUPAC name is 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
PubChem CID164622348
Molecular FormulaC33H51NO4
Molecular Weight525.80 g/mol
Exact Mass525.38
IUPAC Name2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
SMILESCC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(CO)CO)CN3CCCCC3)O
InChIInChI=1S/C33H51NO4/c1-25(13-9-15-28(23-35)24-36)11-8-12-26(2)14-10-17-33(4)18-16-29-30(22-34-19-6-5-7-20-34)31(37)21-27(3)32(29)38-33/h11,14-15,21,35-37H,5-10,12-13,16-20,22-24H2,1-4H3/b25-11+,26-14+/t33-/m1/s1
InChIKeyAIUWMLSHQNDKMG-RPIXCULZSA-N
XLogP6.80
TPSA73.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity793

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.80
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol?
The IUPAC name of 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol (CID 164622348) is 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol.
What is the SMILES notation for 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol?
The canonical SMILES for 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol is CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(CO)CO)CN3CCCCC3)O.
What is the InChIKey of 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol?
The InChIKey is AIUWMLSHQNDKMG-RPIXCULZSA-N. The full InChI is InChI=1S/C33H51NO4/c1-25(13-9-15-28(23-35)24-36)11-8-12-26(2)14-10-17-33(4)18-16-29-30(22-34-19-6-5-7-20-34)31(37)21-27(3)32(29)38-33/h11,14-15,21,35-37H,5-10,12-13,16-20,22-24H2,1-4H3/b25-11+,26-14+/t33-/m1/s1.
What are the key properties of 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol?
2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol has a molecular weight of 525.80 g/mol, XLogP of 6.80, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol is sourced from PubChem (CID 164622348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).