ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate

C24H27NO6 — CID 15484696

IUPACethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate
SMILESCCOC(=O)[C@]12O[C@@]3(C(CC)CCC[C@@H]3CC1=O)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C24H27NO6/c1-3-14-9-8-10-15-13-17(26)24(22(29)30-4-2)19-18(23(14,15)31-24)20(27)25(21(19)28)16-11-6-5-7-12-16/h5-7,11-12,14-15,18-19H,3-4,8-10,13H2,1-2H3/t14?,15-,18-,19+,23-,24+/m1/s1
InChIKeyILHLNFXCUHKGFR-GVDPREDDSA-N
MW425.48 g/mol
LogP2.66
Rot. Bonds4

About ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate

ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate (PubChem CID 15484696) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate
PubChem CID15484696
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Nameethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate
SMILESCCOC(=O)[C@]12O[C@@]3(C(CC)CCC[C@@H]3CC1=O)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C24H27NO6/c1-3-14-9-8-10-15-13-17(26)24(22(29)30-4-2)19-18(23(14,15)31-24)20(27)25(21(19)28)16-11-6-5-7-12-16/h5-7,11-12,14-15,18-19H,3-4,8-10,13H2,1-2H3/t14?,15-,18-,19+,23-,24+/m1/s1
InChIKeyILHLNFXCUHKGFR-GVDPREDDSA-N
XLogP2.66
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate?
The IUPAC name of ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate (CID 15484696) is ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate.
What is the SMILES notation for ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate?
The canonical SMILES for ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate is CCOC(=O)[C@]12O[C@@]3(C(CC)CCC[C@@H]3CC1=O)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate?
The InChIKey is ILHLNFXCUHKGFR-GVDPREDDSA-N. The full InChI is InChI=1S/C24H27NO6/c1-3-14-9-8-10-15-13-17(26)24(22(29)30-4-2)19-18(23(14,15)31-24)20(27)25(21(19)28)16-11-6-5-7-12-16/h5-7,11-12,14-15,18-19H,3-4,8-10,13H2,1-2H3/t14?,15-,18-,19+,23-,24+/m1/s1.
What are the key properties of ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate?
ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6R,9R,10R,14S)-2-ethyl-8,11,13-trioxo-12-phenyl-15-oxa-12-azatetracyclo[7.5.1.01,6.010,14]pentadecane-9-carboxylate is sourced from PubChem (CID 15484696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).