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

C23H27NO5 — CID 171911624

IUPAC3,4,7-trimethyl-5-[2-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(OCC(=O)N2C[C@@H]3C[C@@H]4COC[C@@H]4[C@@H]3C2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C23H27NO5/c1-12-4-19(22-13(2)14(3)23(26)29-20(22)5-12)28-11-21(25)24-7-15-6-16-9-27-10-18(16)17(15)8-24/h4-5,15-18H,6-11H2,1-3H3/t15-,16+,17+,18-/m0/s1
InChIKeyHAJXKLCAVAGQEQ-MLHJIOFPSA-N
MW397.47 g/mol
LogP2.84
Rot. Bonds3

About 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

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 (PubChem CID 171911624) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4,7-trimethyl-5-[2-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-2-oxoethoxy]chromen-2-one
PubChem CID171911624
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name3,4,7-trimethyl-5-[2-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(OCC(=O)N2C[C@@H]3C[C@@H]4COC[C@@H]4[C@@H]3C2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C23H27NO5/c1-12-4-19(22-13(2)14(3)23(26)29-20(22)5-12)28-11-21(25)24-7-15-6-16-9-27-10-18(16)17(15)8-24/h4-5,15-18H,6-11H2,1-3H3/t15-,16+,17+,18-/m0/s1
InChIKeyHAJXKLCAVAGQEQ-MLHJIOFPSA-N
XLogP2.84
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-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
5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171909404
N-(oxan-3-ylmethyl)-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetamide
CID 171912972
4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
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5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 3710659
5-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171386567
(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
CID 171914201
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
(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
CID 171908720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(OCC(=O)N2C[C@@H]3C[C@@H]4COC[C@@H]4[C@@H]3C2)c2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of 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?
The InChIKey is HAJXKLCAVAGQEQ-MLHJIOFPSA-N. The full InChI is InChI=1S/C23H27NO5/c1-12-4-19(22-13(2)14(3)23(26)29-20(22)5-12)28-11-21(25)24-7-15-6-16-9-27-10-18(16)17(15)8-24/h4-5,15-18H,6-11H2,1-3H3/t15-,16+,17+,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 397.47 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171911624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).