[3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C22H27NO6 — CID 66797710

IUPAC[3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESC=Cc1cc(C)c(C2=C(OC(=O)OCC)C3(CCN(OC)CC3)OC2=O)c(C)c1
InChIInChI=1S/C22H27NO6/c1-6-16-12-14(3)17(15(4)13-16)18-19(28-21(25)27-7-2)22(29-20(18)24)8-10-23(26-5)11-9-22/h6,12-13H,1,7-11H2,2-5H3
InChIKeyUDHVLHJIACLGSW-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.78
Rot. Bonds5

About [3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 66797710) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID66797710
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESC=Cc1cc(C)c(C2=C(OC(=O)OCC)C3(CCN(OC)CC3)OC2=O)c(C)c1
InChIInChI=1S/C22H27NO6/c1-6-16-12-14(3)17(15(4)13-16)18-19(28-21(25)27-7-2)22(29-20(18)24)8-10-23(26-5)11-9-22/h6,12-13H,1,7-11H2,2-5H3
InChIKeyUDHVLHJIACLGSW-UHFFFAOYSA-N
XLogP3.78
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 66797710) is [3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is C=Cc1cc(C)c(C2=C(OC(=O)OCC)C3(CCN(OC)CC3)OC2=O)c(C)c1.
What is the InChIKey of [3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is UDHVLHJIACLGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-6-16-12-14(3)17(15(4)13-16)18-19(28-21(25)27-7-2)22(29-20(18)24)8-10-23(26-5)11-9-22/h6,12-13H,1,7-11H2,2-5H3.
What are the key properties of [3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 401.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethenyl-2,6-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 66797710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).