5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one

C20H23NO5 — CID 171915696

IUPAC5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
SMILESCc1cc(OCC(=O)N2C[C@H]3C[C@@]3(CO)C2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C20H23NO5/c1-11-4-15(18-12(2)13(3)19(24)26-16(18)5-11)25-8-17(23)21-7-14-6-20(14,9-21)10-22/h4-5,14,22H,6-10H2,1-3H3/t14-,20+/m1/s1
InChIKeyYTODAKOBLSYNQE-VLIAUNLRSA-N
MW357.41 g/mol
LogP1.94
Rot. Bonds4

About 5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one

5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one (PubChem CID 171915696) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one.

Molecular Properties

Compound Name5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
PubChem CID171915696
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
SMILESCc1cc(OCC(=O)N2C[C@H]3C[C@@]3(CO)C2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C20H23NO5/c1-11-4-15(18-12(2)13(3)19(24)26-16(18)5-11)25-8-17(23)21-7-14-6-20(14,9-21)10-22/h4-5,14,22H,6-10H2,1-3H3/t14-,20+/m1/s1
InChIKeyYTODAKOBLSYNQE-VLIAUNLRSA-N
XLogP1.94
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

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
3,4,7-trimethyl-5-[2-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-2-oxoethoxy]chromen-2-one
CID 171911624
3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one
CID 171915967
5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171909404
5-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171386567
4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
CID 171915504
5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 3710659
N-(oxan-3-ylmethyl)-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetamide
CID 171912972
3,4,7-trimethyl-5-octoxychromen-2-one
CID 88782529
5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one
CID 7001935
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
9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 4245262

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
The IUPAC name of 5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one (CID 171915696) is 5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one.
What is the SMILES notation for 5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
The canonical SMILES for 5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one is Cc1cc(OCC(=O)N2C[C@H]3C[C@@]3(CO)C2)c2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of 5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
The InChIKey is YTODAKOBLSYNQE-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H23NO5/c1-11-4-15(18-12(2)13(3)19(24)26-16(18)5-11)25-8-17(23)21-7-14-6-20(14,9-21)10-22/h4-5,14,22H,6-10H2,1-3H3/t14-,20+/m1/s1.
What are the key properties of 5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one has a molecular weight of 357.41 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one is sourced from PubChem (CID 171915696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).