(6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid

C20H23ClN2O6 — CID 172942898

About (6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid

(6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid (PubChem CID 172942898) has the molecular formula C20H23ClN2O6 and a molecular weight of 422.87 g/mol. Its IUPAC name is (6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid.

Molecular Properties

• Compound Name: (6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid
• PubChem CID: 172942898
• Molecular Formula: C20H23ClN2O6
• Molecular Weight: 422.87 g/mol
• Exact Mass: 422.12
• IUPAC Name: (6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid
• SMILES: CCO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1.N=C=O
• InChI: InChI=1S/C19H22ClNO5.CHNO/c1-2-26-21-13-9-7-5-3-4-6-8-10-25-19(24)17-14(11-13)18(20)16(23)12-15(17)22;2-1-3/h4,6-7,9,12,22-23H,2-3,5,8,10-11H2,1H3;2H/b6-4+,9-7+,21-13-
• InChIKey: CNHGSUYMIZNPJM-IPNMCMIUSA-N
• XLogP: 4.04
• TPSA: 129.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.87
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid?

The IUPAC name of (6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid (CID 172942898) is (6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid.

What is the SMILES notation for (6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid?

The canonical SMILES for (6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid is CCO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1.N=C=O.

What is the InChIKey of (6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid?

The InChIKey is CNHGSUYMIZNPJM-IPNMCMIUSA-N. The full InChI is InChI=1S/C19H22ClNO5.CHNO/c1-2-26-21-13-9-7-5-3-4-6-8-10-25-19(24)17-14(11-13)18(20)16(23)12-15(17)22;2-1-3/h4,6-7,9,12,22-23H,2-3,5,8,10-11H2,1H3;2H/b6-4+,9-7+,21-13-;.

What are the key properties of (6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid?

(6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid has a molecular weight of 422.87 g/mol, XLogP of 4.04, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,12E)-15-chloro-12-ethoxyimino-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;isocyanic acid is sourced from PubChem (CID 172942898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).