(6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

C27H30N2O5 — CID 90932449

IUPAC(6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
SMILESCc1cc(C)c2c(c1)CC(=NOCc1ccc([N+](=O)[O-])cc1)/C=C/CC/C=C/CC(C)OC2=O
InChIInChI=1S/C27H30N2O5/c1-19-15-20(2)26-23(16-19)17-24(10-8-6-4-5-7-9-21(3)34-27(26)30)28-33-18-22-11-13-25(14-12-22)29(31)32/h5,7-8,10-16,21H,4,6,9,17-18H2,1-3H3/b7-5+,10-8+,28-24?
InChIKeyDWNHPFPNIPDNQY-JCGHAEPSSA-N
MW462.55 g/mol
LogP6.17
Rot. Bonds4

About (6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

(6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (PubChem CID 90932449) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

Molecular Properties

Compound Name(6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
PubChem CID90932449
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name(6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
SMILESCc1cc(C)c2c(c1)CC(=NOCc1ccc([N+](=O)[O-])cc1)/C=C/CC/C=C/CC(C)OC2=O
InChIInChI=1S/C27H30N2O5/c1-19-15-20(2)26-23(16-19)17-24(10-8-6-4-5-7-9-21(3)34-27(26)30)28-33-18-22-11-13-25(14-12-22)29(31)32/h5,7-8,10-16,21H,4,6,9,17-18H2,1-3H3/b7-5+,10-8+,28-24?
InChIKeyDWNHPFPNIPDNQY-JCGHAEPSSA-N
XLogP6.17
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
The IUPAC name of (6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (CID 90932449) is (6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.
What is the SMILES notation for (6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
The canonical SMILES for (6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is Cc1cc(C)c2c(c1)CC(=NOCc1ccc([N+](=O)[O-])cc1)/C=C/CC/C=C/CC(C)OC2=O.
What is the InChIKey of (6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
The InChIKey is DWNHPFPNIPDNQY-JCGHAEPSSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-19-15-20(2)26-23(16-19)17-24(10-8-6-4-5-7-9-21(3)34-27(26)30)28-33-18-22-11-13-25(14-12-22)29(31)32/h5,7-8,10-16,21H,4,6,9,17-18H2,1-3H3/b7-5+,10-8+,28-24?.
What are the key properties of (6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
(6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one has a molecular weight of 462.55 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E)-4,16,18-trimethyl-12-[(4-nitrophenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is sourced from PubChem (CID 90932449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).