[(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

C18H25NO4 — CID 110156824

IUPAC[(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
SMILESCc1oc2c(c1C(=O)N1CC[C@H](O)[C@]3(CCCO3)C1)CCCC2
InChIInChI=1S/C18H25NO4/c1-12-16(13-5-2-3-6-14(13)23-12)17(21)19-9-7-15(20)18(11-19)8-4-10-22-18/h15,20H,2-11H2,1H3/t15-,18-/m0/s1
InChIKeyXWGPXAKFMZVSCG-YJBOKZPZSA-N
MW319.40 g/mol
LogP2.22
Rot. Bonds1

About [(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

[(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 (PubChem CID 110156824) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID110156824
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[(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
SMILESCc1oc2c(c1C(=O)N1CC[C@H](O)[C@]3(CCCO3)C1)CCCC2
InChIInChI=1S/C18H25NO4/c1-12-16(13-5-2-3-6-14(13)23-12)17(21)19-9-7-15(20)18(11-19)8-4-10-22-18/h15,20H,2-11H2,1H3/t15-,18-/m0/s1
InChIKeyXWGPXAKFMZVSCG-YJBOKZPZSA-N
XLogP2.22
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 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,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
3-[(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)carbonyl]-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one
CID 70780440
[(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
2-methyl-3-(2-oxa-7-azaspiro[4.5]dec-7-ylcarbonyl)-6,7-dihydro-1-benzofuran-4(5H)-one
CID 72861395
N,2-dimethyl-N-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
CID 46981632
3-methyl-2-(2,2,6-trimethylmorpholine-4-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
CID 48690083
[4-(3-Ethoxy-2-hydroxypropyl)piperazin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 56803197
N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-4-oxo-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
CID 56856364
3-{[rel-(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one hydrochloride
CID 70717427

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1oc2c(c1C(=O)N1CC[C@H](O)[C@]3(CCCO3)C1)CCCC2.
What is the InChIKey of [(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?
The InChIKey is XWGPXAKFMZVSCG-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-16(13-5-2-3-6-14(13)23-12)17(21)19-9-7-15(20)18(11-19)8-4-10-22-18/h15,20H,2-11H2,1H3/t15-,18-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 319.40 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 110156824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).