2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate

C29H37NO8 — CID 139477125

IUPAC2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate
SMILESCC#Cc1cc(C)c(C2=C(OC(=O)OCCOC)CC3(CCN(C(=O)OCCOC)CC3)CC2=O)c(C)c1
InChIInChI=1S/C29H37NO8/c1-6-7-22-16-20(2)25(21(3)17-22)26-23(31)18-29(19-24(26)38-28(33)37-15-13-35-5)8-10-30(11-9-29)27(32)36-14-12-34-4/h16-17H,8-15,18-19H2,1-5H3
InChIKeyXORBHFIOIMKJCZ-UHFFFAOYSA-N
MW527.61 g/mol
LogP4.41
Rot. Bonds8

About 2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate

2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate (PubChem CID 139477125) has the molecular formula C29H37NO8 and a molecular weight of 527.61 g/mol. Its IUPAC name is 2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate
PubChem CID139477125
Molecular FormulaC29H37NO8
Molecular Weight527.61 g/mol
Exact Mass527.25
IUPAC Name2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate
SMILESCC#Cc1cc(C)c(C2=C(OC(=O)OCCOC)CC3(CCN(C(=O)OCCOC)CC3)CC2=O)c(C)c1
InChIInChI=1S/C29H37NO8/c1-6-7-22-16-20(2)25(21(3)17-22)26-23(31)18-29(19-24(26)38-28(33)37-15-13-35-5)8-10-30(11-9-29)27(32)36-14-12-34-4/h16-17H,8-15,18-19H2,1-5H3
InChIKeyXORBHFIOIMKJCZ-UHFFFAOYSA-N
XLogP4.41
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate?
The IUPAC name of 2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate (CID 139477125) is 2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate is CC#Cc1cc(C)c(C2=C(OC(=O)OCCOC)CC3(CCN(C(=O)OCCOC)CC3)CC2=O)c(C)c1.
What is the InChIKey of 2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate?
The InChIKey is XORBHFIOIMKJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO8/c1-6-7-22-16-20(2)25(21(3)17-22)26-23(31)18-29(19-24(26)38-28(33)37-15-13-35-5)8-10-30(11-9-29)27(32)36-14-12-34-4/h16-17H,8-15,18-19H2,1-5H3.
What are the key properties of 2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate?
2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate has a molecular weight of 527.61 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate is sourced from PubChem (CID 139477125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).