[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone

C17H23NO4 — CID 110156825

IUPAC[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(c1C(=O)N1C[C@H](O)[C@]3(CCCO3)C1)CCCC2
InChIInChI=1S/C17H23NO4/c1-11-15(12-5-2-3-6-13(12)22-11)16(20)18-9-14(19)17(10-18)7-4-8-21-17/h14,19H,2-10H2,1H3/t14-,17-/m0/s1
InChIKeyJLUPYIQEFSSNAA-YOEHRIQHSA-N
MW305.37 g/mol
LogP1.83
Rot. Bonds1

About [(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone

[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone (PubChem CID 110156825) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
PubChem CID110156825
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(c1C(=O)N1C[C@H](O)[C@]3(CCCO3)C1)CCCC2
InChIInChI=1S/C17H23NO4/c1-11-15(12-5-2-3-6-13(12)22-11)16(20)18-9-14(19)17(10-18)7-4-8-21-17/h14,19H,2-10H2,1H3/t14-,17-/m0/s1
InChIKeyJLUPYIQEFSSNAA-YOEHRIQHSA-N
XLogP1.83
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone with MolForge

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Related Compounds

N-(2-hydroxyethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
CID 2943069
3-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one
CID 56900128
[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 110156824
3-[(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)carbonyl]-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one
CID 70780440
[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(furan-3-yl)methanone
CID 155996729
[(3S,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(furan-3-yl)methanone
CID 155996801
[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone
CID 166246813
[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone
CID 166282652
3-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one
CID 70718783
3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)carbonyl]-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one
CID 70744731
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 79403129
3-[(3R)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 95725672

Frequently Asked Questions

What is the IUPAC name of [(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The IUPAC name of [(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone (CID 110156825) is [(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone.
What is the SMILES notation for [(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The canonical SMILES for [(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone is Cc1oc2c(c1C(=O)N1C[C@H](O)[C@]3(CCCO3)C1)CCCC2.
What is the InChIKey of [(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The InChIKey is JLUPYIQEFSSNAA-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11-15(12-5-2-3-6-13(12)22-11)16(20)18-9-14(19)17(10-18)7-4-8-21-17/h14,19H,2-10H2,1H3/t14-,17-/m0/s1.
What are the key properties of [(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone has a molecular weight of 305.37 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 110156825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).