[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate

C26H29NO4 — CID 46211476

IUPAC[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate
SMILESCC(C)c1cc2c3c(c1OC(=O)c1cccnc1)OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C26H29NO4/c1-15(2)18-13-16-8-9-19-25(3,4)10-6-11-26(19)20(16)22(31-24(26)29)21(18)30-23(28)17-7-5-12-27-14-17/h5,7,12-15,19H,6,8-11H2,1-4H3/t19-,26+/m0/s1
InChIKeyOGYFBONYYOSCIW-AFMDSPMNSA-N
MW419.52 g/mol
LogP5.35
Rot. Bonds3

About [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate

[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate (PubChem CID 46211476) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate
PubChem CID46211476
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate
SMILESCC(C)c1cc2c3c(c1OC(=O)c1cccnc1)OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C26H29NO4/c1-15(2)18-13-16-8-9-19-25(3,4)10-6-11-26(19)20(16)22(31-24(26)29)21(18)30-23(28)17-7-5-12-27-14-17/h5,7,12-15,19H,6,8-11H2,1-4H3/t19-,26+/m0/s1
InChIKeyOGYFBONYYOSCIW-AFMDSPMNSA-N
XLogP5.35
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate?
The IUPAC name of [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate (CID 46211476) is [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate is CC(C)c1cc2c3c(c1OC(=O)c1cccnc1)OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate?
The InChIKey is OGYFBONYYOSCIW-AFMDSPMNSA-N. The full InChI is InChI=1S/C26H29NO4/c1-15(2)18-13-16-8-9-19-25(3,4)10-6-11-26(19)20(16)22(31-24(26)29)21(18)30-23(28)17-7-5-12-27-14-17/h5,7,12-15,19H,6,8-11H2,1-4H3/t19-,26+/m0/s1.
What are the key properties of [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate?
[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] pyridine-3-carboxylate is sourced from PubChem (CID 46211476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).