(1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene

C28H27NO — CID 132509890

IUPAC(1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene
SMILESC1=C[C@@]23CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@@H]2C[C@@H]1O3
InChIInChI=1S/C28H27NO/c1-4-10-22(11-5-1)28(23-12-6-2-7-13-23,24-14-8-3-9-15-24)29-19-17-25-20-26-16-18-27(25,21-29)30-26/h1-16,18,25-26H,17,19-21H2/t25-,26-,27-/m1/s1
InChIKeyPGBPEBFWDPJRRC-ZONZVBGPSA-N
MW393.53 g/mol
LogP5.40
Rot. Bonds4

About (1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene

(1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene (PubChem CID 132509890) has the molecular formula C28H27NO and a molecular weight of 393.53 g/mol. Its IUPAC name is (1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene.

Molecular Properties

Compound Name(1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene
PubChem CID132509890
Molecular FormulaC28H27NO
Molecular Weight393.53 g/mol
Exact Mass393.21
IUPAC Name(1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene
SMILESC1=C[C@@]23CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@@H]2C[C@@H]1O3
InChIInChI=1S/C28H27NO/c1-4-10-22(11-5-1)28(23-12-6-2-7-13-23,24-14-8-3-9-15-24)29-19-17-25-20-26-16-18-27(25,21-29)30-26/h1-16,18,25-26H,17,19-21H2/t25-,26-,27-/m1/s1
InChIKeyPGBPEBFWDPJRRC-ZONZVBGPSA-N
XLogP5.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene?
The IUPAC name of (1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene (CID 132509890) is (1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene.
What is the SMILES notation for (1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene?
The canonical SMILES for (1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene is C1=C[C@@]23CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@@H]2C[C@@H]1O3.
What is the InChIKey of (1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene?
The InChIKey is PGBPEBFWDPJRRC-ZONZVBGPSA-N. The full InChI is InChI=1S/C28H27NO/c1-4-10-22(11-5-1)28(23-12-6-2-7-13-23,24-14-8-3-9-15-24)29-19-17-25-20-26-16-18-27(25,21-29)30-26/h1-16,18,25-26H,17,19-21H2/t25-,26-,27-/m1/s1.
What are the key properties of (1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene?
(1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene has a molecular weight of 393.53 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8S)-3-trityl-11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene is sourced from PubChem (CID 132509890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).