3-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C42H50F3NO4 — CID 3362789

IUPAC3-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[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(CC24CC5CC(CC(C5)C2)C4)C(=O)O3)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C42H50F3NO4/c1-26-5-4-13-39(2)36(12-14-41(39)25-46(38(49)50-41)24-40-21-28-15-29(22-40)17-30(16-28)23-40)34-11-9-27(18-33(47)10-8-26)19-35(34)37(48)31-6-3-7-32(20-31)42(43,44)45/h3,5-7,9,11,19-20,28-30,33,36,47H,4,8,10,12-18,21-25H2,1-2H3
InChIKeyLDVCYAKBBKXSMV-UHFFFAOYSA-N
MW689.86 g/mol
LogP9.65
Rot. Bonds4

About 3-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

3-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 3362789) has the molecular formula C42H50F3NO4 and a molecular weight of 689.86 g/mol. Its IUPAC name is 3-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

Molecular Properties

Compound Name3-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
PubChem CID3362789
Molecular FormulaC42H50F3NO4
Molecular Weight689.86 g/mol
Exact Mass689.37
IUPAC Name3-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[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(CC24CC5CC(CC(C5)C2)C4)C(=O)O3)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C42H50F3NO4/c1-26-5-4-13-39(2)36(12-14-41(39)25-46(38(49)50-41)24-40-21-28-15-29(22-40)17-30(16-28)23-40)34-11-9-27(18-33(47)10-8-26)19-35(34)37(48)31-6-3-7-32(20-31)42(43,44)45/h3,5-7,9,11,19-20,28-30,33,36,47H,4,8,10,12-18,21-25H2,1-2H3
InChIKeyLDVCYAKBBKXSMV-UHFFFAOYSA-N
XLogP9.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[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-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 3362789) is 3-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[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-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[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-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[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(CC24CC5CC(CC(C5)C2)C4)C(=O)O3)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1.
What is the InChIKey of 3-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The InChIKey is LDVCYAKBBKXSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F3NO4/c1-26-5-4-13-39(2)36(12-14-41(39)25-46(38(49)50-41)24-40-21-28-15-29(22-40)17-30(16-28)23-40)34-11-9-27(18-33(47)10-8-26)19-35(34)37(48)31-6-3-7-32(20-31)42(43,44)45/h3,5-7,9,11,19-20,28-30,33,36,47H,4,8,10,12-18,21-25H2,1-2H3.
What are the key properties of 3-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
3-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[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 689.86 g/mol, XLogP of 9.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethyl)-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[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 3362789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).