(1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

C26H27NO4 — CID 135002553

IUPAC(1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCCCC/C(=C(/C)OC)[C@@]12O[C@@H](c3ccccc31)C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C26H27NO4/c1-4-5-14-19(16(2)30-3)26-20-15-10-9-13-18(20)23(31-26)21-22(26)25(29)27(24(21)28)17-11-7-6-8-12-17/h6-13,15,21-23H,4-5,14H2,1-3H3/b19-16+/t21?,22?,23-,26+/m0/s1
InChIKeyJBECTBQJYJEZMR-LIVDOPDWSA-N
MW417.51 g/mol
LogP4.88
Rot. Bonds6

About (1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

(1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (PubChem CID 135002553) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.

Molecular Properties

Compound Name(1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
PubChem CID135002553
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name(1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCCCC/C(=C(/C)OC)[C@@]12O[C@@H](c3ccccc31)C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C26H27NO4/c1-4-5-14-19(16(2)30-3)26-20-15-10-9-13-18(20)23(31-26)21-22(26)25(29)27(24(21)28)17-11-7-6-8-12-17/h6-13,15,21-23H,4-5,14H2,1-3H3/b19-16+/t21?,22?,23-,26+/m0/s1
InChIKeyJBECTBQJYJEZMR-LIVDOPDWSA-N
XLogP4.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The IUPAC name of (1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (CID 135002553) is (1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.
What is the SMILES notation for (1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The canonical SMILES for (1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is CCCC/C(=C(/C)OC)[C@@]12O[C@@H](c3ccccc31)C1C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of (1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The InChIKey is JBECTBQJYJEZMR-LIVDOPDWSA-N. The full InChI is InChI=1S/C26H27NO4/c1-4-5-14-19(16(2)30-3)26-20-15-10-9-13-18(20)23(31-26)21-22(26)25(29)27(24(21)28)17-11-7-6-8-12-17/h6-13,15,21-23H,4-5,14H2,1-3H3/b19-16+/t21?,22?,23-,26+/m0/s1.
What are the key properties of (1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
(1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione has a molecular weight of 417.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is sourced from PubChem (CID 135002553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).