(1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one

C22H25NO3 — CID 11175570

IUPAC(1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one
SMILESCc1ccc([C@]23OC[C@H]4[C@H]([C@@H]5C=C[C@H]4O5)N2C(=O)[C@H]2CCCC[C@@H]23)cc1
InChIInChI=1S/C22H25NO3/c1-13-6-8-14(9-7-13)22-17-5-3-2-4-15(17)21(24)23(22)20-16(12-25-22)18-10-11-19(20)26-18/h6-11,15-20H,2-5,12H2,1H3/t15-,16+,17-,18+,19-,20+,22+/m0/s1
InChIKeyAVSBDFUGYPEQQC-ZAKJYJBGSA-N
MW351.45 g/mol
LogP3.15
Rot. Bonds1

About (1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one

(1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one (PubChem CID 11175570) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one.

Molecular Properties

Compound Name(1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one
PubChem CID11175570
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one
SMILESCc1ccc([C@]23OC[C@H]4[C@H]([C@@H]5C=C[C@H]4O5)N2C(=O)[C@H]2CCCC[C@@H]23)cc1
InChIInChI=1S/C22H25NO3/c1-13-6-8-14(9-7-13)22-17-5-3-2-4-15(17)21(24)23(22)20-16(12-25-22)18-10-11-19(20)26-18/h6-11,15-20H,2-5,12H2,1H3/t15-,16+,17-,18+,19-,20+,22+/m0/s1
InChIKeyAVSBDFUGYPEQQC-ZAKJYJBGSA-N
XLogP3.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one?
The IUPAC name of (1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one (CID 11175570) is (1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one.
What is the SMILES notation for (1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one?
The canonical SMILES for (1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one is Cc1ccc([C@]23OC[C@H]4[C@H]([C@@H]5C=C[C@H]4O5)N2C(=O)[C@H]2CCCC[C@@H]23)cc1.
What is the InChIKey of (1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one?
The InChIKey is AVSBDFUGYPEQQC-ZAKJYJBGSA-N. The full InChI is InChI=1S/C22H25NO3/c1-13-6-8-14(9-7-13)22-17-5-3-2-4-15(17)21(24)23(22)20-16(12-25-22)18-10-11-19(20)26-18/h6-11,15-20H,2-5,12H2,1H3/t15-,16+,17-,18+,19-,20+,22+/m0/s1.
What are the key properties of (1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one?
(1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one has a molecular weight of 351.45 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,10S,11S,14R,15R)-11-(4-methylphenyl)-12,18-dioxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadec-16-en-4-one is sourced from PubChem (CID 11175570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).