2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one

C19H27NO5 — CID 154564835

IUPAC2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2CCC3(CC2)C[C@H](O)C[C@H](C(C)C)O3)o1
InChIInChI=1S/C19H27NO5/c1-12(2)16-10-15(22)11-19(25-16)4-6-20(7-5-19)18(23)17-9-14(21)8-13(3)24-17/h8-9,12,15-16,22H,4-7,10-11H2,1-3H3/t15-,16-/m1/s1
InChIKeyWXBCUAMNDXFTBW-HZPDHXFCSA-N
MW349.43 g/mol
LogP2.12
Rot. Bonds2

About 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one

2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one (PubChem CID 154564835) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one
PubChem CID154564835
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2CCC3(CC2)C[C@H](O)C[C@H](C(C)C)O3)o1
InChIInChI=1S/C19H27NO5/c1-12(2)16-10-15(22)11-19(25-16)4-6-20(7-5-19)18(23)17-9-14(21)8-13(3)24-17/h8-9,12,15-16,22H,4-7,10-11H2,1-3H3/t15-,16-/m1/s1
InChIKeyWXBCUAMNDXFTBW-HZPDHXFCSA-N
XLogP2.12
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one?
The IUPAC name of 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one (CID 154564835) is 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one.
What is the SMILES notation for 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one?
The canonical SMILES for 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one is Cc1cc(=O)cc(C(=O)N2CCC3(CC2)C[C@H](O)C[C@H](C(C)C)O3)o1.
What is the InChIKey of 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one?
The InChIKey is WXBCUAMNDXFTBW-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H27NO5/c1-12(2)16-10-15(22)11-19(25-16)4-6-20(7-5-19)18(23)17-9-14(21)8-13(3)24-17/h8-9,12,15-16,22H,4-7,10-11H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one?
2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one has a molecular weight of 349.43 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-6-methylpyran-4-one is sourced from PubChem (CID 154564835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).