4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate

C46H62N2O10 — CID 157096882

IUPAC4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
SMILESCCN=C=O.CCNC(=O)OC1=C(c2cc(C)c(C)cc2C)C(=O)OC12CCCC(COC)C2.COCC1CCCC2(C1)OC(=O)C(c1cc(C)c(C)cc1C)=C2O
InChIInChI=1S/C23H31NO5.C20H26O4.C3H5NO/c1-6-24-22(26)28-20-19(18-11-15(3)14(2)10-16(18)4)21(25)29-23(20)9-7-8-17(12-23)13-27-5;1-12-8-14(3)16(9-13(12)2)17-18(21)20(24-19(17)22)7-5-6-15(10-20)11-23-4;1-2-4-3-5/h10-11,17H,6-9,12-13H2,1-5H3,(H,24,26);8-9,15,21H,5-7,10-11H2,1-4H3;2H2,1H3
InChIKeyAFHSIKLDPSKFDL-UHFFFAOYSA-N
MW803.01 g/mol
LogP8.56
Rot. Bonds9

About 4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate

4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate (PubChem CID 157096882) has the molecular formula C46H62N2O10 and a molecular weight of 803.01 g/mol. Its IUPAC name is 4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate.

Molecular Properties

Compound Name4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
PubChem CID157096882
Molecular FormulaC46H62N2O10
Molecular Weight803.01 g/mol
Exact Mass802.44
IUPAC Name4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
SMILESCCN=C=O.CCNC(=O)OC1=C(c2cc(C)c(C)cc2C)C(=O)OC12CCCC(COC)C2.COCC1CCCC2(C1)OC(=O)C(c1cc(C)c(C)cc1C)=C2O
InChIInChI=1S/C23H31NO5.C20H26O4.C3H5NO/c1-6-24-22(26)28-20-19(18-11-15(3)14(2)10-16(18)4)21(25)29-23(20)9-7-8-17(12-23)13-27-5;1-12-8-14(3)16(9-13(12)2)17-18(21)20(24-19(17)22)7-5-6-15(10-20)11-23-4;1-2-4-3-5/h10-11,17H,6-9,12-13H2,1-5H3,(H,24,26);8-9,15,21H,5-7,10-11H2,1-4H3;2H2,1H3
InChIKeyAFHSIKLDPSKFDL-UHFFFAOYSA-N
XLogP8.56
TPSA159.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.01
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate?
The IUPAC name of 4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate (CID 157096882) is 4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate.
What is the SMILES notation for 4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate?
The canonical SMILES for 4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate is CCN=C=O.CCNC(=O)OC1=C(c2cc(C)c(C)cc2C)C(=O)OC12CCCC(COC)C2.COCC1CCCC2(C1)OC(=O)C(c1cc(C)c(C)cc1C)=C2O.
What is the InChIKey of 4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate?
The InChIKey is AFHSIKLDPSKFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5.C20H26O4.C3H5NO/c1-6-24-22(26)28-20-19(18-11-15(3)14(2)10-16(18)4)21(25)29-23(20)9-7-8-17(12-23)13-27-5;1-12-8-14(3)16(9-13(12)2)17-18(21)20(24-19(17)22)7-5-6-15(10-20)11-23-4;1-2-4-3-5/h10-11,17H,6-9,12-13H2,1-5H3,(H,24,26);8-9,15,21H,5-7,10-11H2,1-4H3;2H2,1H3.
What are the key properties of 4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate?
4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate has a molecular weight of 803.01 g/mol, XLogP of 8.56, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-(methoxymethyl)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[7-(methoxymethyl)-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate is sourced from PubChem (CID 157096882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).