5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol

C28H33ClN2O4 — CID 123310858

About 5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol

5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (PubChem CID 123310858) has the molecular formula C28H33ClN2O4 and a molecular weight of 497.04 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol.

Molecular Properties

• Compound Name: 5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
• PubChem CID: 123310858
• Molecular Formula: C28H33ClN2O4
• Molecular Weight: 497.04 g/mol
• Exact Mass: 496.21
• IUPAC Name: 5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
• SMILES: CN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6ncoc6c5)C2(C)CCC4(Cl)C=C3C(O)C1O
• InChI: InChI=1S/C28H33ClN2O4/c1-25-8-10-27(29)13-18-23(32)24(33)20(31(2)3)14-26(18)9-11-28(27,35-26)22(25)7-5-17(25)16-4-6-19-21(12-16)34-15-30-19/h4-6,12-13,15,20,22-24,32-33H,7-11,14H2,1-3H3
• InChIKey: MIYKPXGWCCBWOS-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.04
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?

The IUPAC name of 5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (CID 123310858) is 5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol.

What is the SMILES notation for 5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?

The canonical SMILES for 5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is CN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6ncoc6c5)C2(C)CCC4(Cl)C=C3C(O)C1O.

What is the InChIKey of 5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?

The InChIKey is MIYKPXGWCCBWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O4/c1-25-8-10-27(29)13-18-23(32)24(33)20(31(2)3)14-26(18)9-11-28(27,35-26)22(25)7-5-17(25)16-4-6-19-21(12-16)34-15-30-19/h4-6,12-13,15,20,22-24,32-33H,7-11,14H2,1-3H3.

What are the key properties of 5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?

5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol has a molecular weight of 497.04 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is sourced from PubChem (CID 123310858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).