3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C35H39NO5 — CID 4999643

IUPAC3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCC1=CCCC2(C)C(CCC23CN(Cc2ccccc2)C(=O)O3)c2ccc(cc2C(=O)c2ccco2)CC(O)CC1
InChIInChI=1S/C35H39NO5/c1-24-8-6-17-34(2)30(16-18-35(34)23-36(33(39)41-35)22-25-9-4-3-5-10-25)28-15-13-26(20-27(37)14-12-24)21-29(28)32(38)31-11-7-19-40-31/h3-5,7-11,13,15,19,21,27,30,37H,6,12,14,16-18,20,22-23H2,1-2H3
InChIKeyMTFSZDCQOJYVGK-UHFFFAOYSA-N
MW553.70 g/mol
LogP7.21
Rot. Bonds4

About 3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 4999643) has the molecular formula C35H39NO5 and a molecular weight of 553.70 g/mol. Its IUPAC name is 3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

Molecular Properties

Compound Name3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
PubChem CID4999643
Molecular FormulaC35H39NO5
Molecular Weight553.70 g/mol
Exact Mass553.28
IUPAC Name3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCC1=CCCC2(C)C(CCC23CN(Cc2ccccc2)C(=O)O3)c2ccc(cc2C(=O)c2ccco2)CC(O)CC1
InChIInChI=1S/C35H39NO5/c1-24-8-6-17-34(2)30(16-18-35(34)23-36(33(39)41-35)22-25-9-4-3-5-10-25)28-15-13-26(20-27(37)14-12-24)21-29(28)32(38)31-11-7-19-40-31/h3-5,7-11,13,15,19,21,27,30,37H,6,12,14,16-18,20,22-23H2,1-2H3
InChIKeyMTFSZDCQOJYVGK-UHFFFAOYSA-N
XLogP7.21
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The IUPAC name of 3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 4999643) is 3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.
What is the SMILES notation for 3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The canonical SMILES for 3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is CC1=CCCC2(C)C(CCC23CN(Cc2ccccc2)C(=O)O3)c2ccc(cc2C(=O)c2ccco2)CC(O)CC1.
What is the InChIKey of 3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The InChIKey is MTFSZDCQOJYVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO5/c1-24-8-6-17-34(2)30(16-18-35(34)23-36(33(39)41-35)22-25-9-4-3-5-10-25)28-15-13-26(20-27(37)14-12-24)21-29(28)32(38)31-11-7-19-40-31/h3-5,7-11,13,15,19,21,27,30,37H,6,12,14,16-18,20,22-23H2,1-2H3.
What are the key properties of 3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one has a molecular weight of 553.70 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is sourced from PubChem (CID 4999643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).