(E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one

C21H29NO5 — CID 71579732

IUPAC(E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one
SMILESO=C(/C=C/CCCC[C@@H](O)[C@H](O)c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C21H29NO5/c23-17(21(25)16-10-11-18-19(14-16)27-15-26-18)8-4-1-2-5-9-20(24)22-12-6-3-7-13-22/h5,9-11,14,17,21,23,25H,1-4,6-8,12-13,15H2/b9-5+/t17-,21-/m1/s1
InChIKeyUEJKTNXAIXCFSD-RLPYETMNSA-N
MW375.47 g/mol
LogP2.94
Rot. Bonds8

About (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one

(E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one (PubChem CID 71579732) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one.

Molecular Properties

Compound Name(E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one
PubChem CID71579732
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one
SMILESO=C(/C=C/CCCC[C@@H](O)[C@H](O)c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C21H29NO5/c23-17(21(25)16-10-11-18-19(14-16)27-15-26-18)8-4-1-2-5-9-20(24)22-12-6-3-7-13-22/h5,9-11,14,17,21,23,25H,1-4,6-8,12-13,15H2/b9-5+/t17-,21-/m1/s1
InChIKeyUEJKTNXAIXCFSD-RLPYETMNSA-N
XLogP2.94
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one?
The IUPAC name of (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one (CID 71579732) is (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one.
What is the SMILES notation for (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one?
The canonical SMILES for (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one is O=C(/C=C/CCCC[C@@H](O)[C@H](O)c1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one?
The InChIKey is UEJKTNXAIXCFSD-RLPYETMNSA-N. The full InChI is InChI=1S/C21H29NO5/c23-17(21(25)16-10-11-18-19(14-16)27-15-26-18)8-4-1-2-5-9-20(24)22-12-6-3-7-13-22/h5,9-11,14,17,21,23,25H,1-4,6-8,12-13,15H2/b9-5+/t17-,21-/m1/s1.
What are the key properties of (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one?
(E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one has a molecular weight of 375.47 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one is sourced from PubChem (CID 71579732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).