5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one

C20H23NO5 — CID 171910084

IUPAC5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
SMILESCc1cc(OCC(=O)N2C[C@@H]3C[C@H](O)[C@@H]3C2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C20H23NO5/c1-10-4-16(19-11(2)12(3)20(24)26-17(19)5-10)25-9-18(23)21-7-13-6-15(22)14(13)8-21/h4-5,13-15,22H,6-9H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyVKRMWHCKPUFFCX-ZNMIVQPWSA-N
MW357.41 g/mol
LogP1.94
Rot. Bonds3

About 5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one

5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one (PubChem CID 171910084) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one.

Molecular Properties

Compound Name5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
PubChem CID171910084
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
SMILESCc1cc(OCC(=O)N2C[C@@H]3C[C@H](O)[C@@H]3C2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C20H23NO5/c1-10-4-16(19-11(2)12(3)20(24)26-17(19)5-10)25-9-18(23)21-7-13-6-15(22)14(13)8-21/h4-5,13-15,22H,6-9H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyVKRMWHCKPUFFCX-ZNMIVQPWSA-N
XLogP1.94
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
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5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171915696
4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
CID 171915504
(3aS,6aS)-5-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
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5-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
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(4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
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3,4,7-trimethyl-5-octoxychromen-2-one
CID 88782529
2-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 171907332

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
The IUPAC name of 5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one (CID 171910084) is 5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one.
What is the SMILES notation for 5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
The canonical SMILES for 5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one is Cc1cc(OCC(=O)N2C[C@@H]3C[C@H](O)[C@@H]3C2)c2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of 5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
The InChIKey is VKRMWHCKPUFFCX-ZNMIVQPWSA-N. The full InChI is InChI=1S/C20H23NO5/c1-10-4-16(19-11(2)12(3)20(24)26-17(19)5-10)25-9-18(23)21-7-13-6-15(22)14(13)8-21/h4-5,13-15,22H,6-9H2,1-3H3/t13-,14+,15-/m0/s1.
What are the key properties of 5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one has a molecular weight of 357.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one is sourced from PubChem (CID 171910084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).