[2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

C30H43NO7 — CID 166729376

IUPAC[2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCCC1(CCCCCC(NC(=O)OC(C)(C)C)C(=O)OCC(=O)c2ccc3c(c2)C2CCC3C2)OCCO1
InChIInChI=1S/C30H43NO7/c1-5-30(36-15-16-37-30)14-8-6-7-9-25(31-28(34)38-29(2,3)4)27(33)35-19-26(32)22-12-13-23-20-10-11-21(17-20)24(23)18-22/h12-13,18,20-21,25H,5-11,14-17,19H2,1-4H3,(H,31,34)
InChIKeyIGBLDJZHKHCDKE-UHFFFAOYSA-N
MW529.67 g/mol
LogP5.77
Rot. Bonds12

About [2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

[2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (PubChem CID 166729376) has the molecular formula C30H43NO7 and a molecular weight of 529.67 g/mol. Its IUPAC name is [2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
PubChem CID166729376
Molecular FormulaC30H43NO7
Molecular Weight529.67 g/mol
Exact Mass529.30
IUPAC Name[2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCCC1(CCCCCC(NC(=O)OC(C)(C)C)C(=O)OCC(=O)c2ccc3c(c2)C2CCC3C2)OCCO1
InChIInChI=1S/C30H43NO7/c1-5-30(36-15-16-37-30)14-8-6-7-9-25(31-28(34)38-29(2,3)4)27(33)35-19-26(32)22-12-13-23-20-10-11-21(17-20)24(23)18-22/h12-13,18,20-21,25H,5-11,14-17,19H2,1-4H3,(H,31,34)
InChIKeyIGBLDJZHKHCDKE-UHFFFAOYSA-N
XLogP5.77
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The IUPAC name of [2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (CID 166729376) is [2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.
What is the SMILES notation for [2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The canonical SMILES for [2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is CCC1(CCCCCC(NC(=O)OC(C)(C)C)C(=O)OCC(=O)c2ccc3c(c2)C2CCC3C2)OCCO1.
What is the InChIKey of [2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The InChIKey is IGBLDJZHKHCDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO7/c1-5-30(36-15-16-37-30)14-8-6-7-9-25(31-28(34)38-29(2,3)4)27(33)35-19-26(32)22-12-13-23-20-10-11-21(17-20)24(23)18-22/h12-13,18,20-21,25H,5-11,14-17,19H2,1-4H3,(H,31,34).
What are the key properties of [2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
[2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate has a molecular weight of 529.67 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethyl] 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is sourced from PubChem (CID 166729376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).