11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione

C27H15NO6 — CID 155803578

IUPAC11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)C(c1cccc([N+](=O)[O-])c1)c1c(c(O)cc3ccccc13)O2
InChIInChI=1S/C27H15NO6/c29-20-13-14-6-1-2-9-17(14)22-21(15-7-5-8-16(12-15)28(32)33)23-24(30)18-10-3-4-11-19(18)25(31)27(23)34-26(20)22/h1-13,21,29H
InChIKeySKTVIGCIGNFZOO-UHFFFAOYSA-N
MW449.42 g/mol
LogP5.31
Rot. Bonds2

About 11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione

11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione (PubChem CID 155803578) has the molecular formula C27H15NO6 and a molecular weight of 449.42 g/mol. Its IUPAC name is 11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione.

Molecular Properties

Compound Name11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
PubChem CID155803578
Molecular FormulaC27H15NO6
Molecular Weight449.42 g/mol
Exact Mass449.09
IUPAC Name11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)C(c1cccc([N+](=O)[O-])c1)c1c(c(O)cc3ccccc13)O2
InChIInChI=1S/C27H15NO6/c29-20-13-14-6-1-2-9-17(14)22-21(15-7-5-8-16(12-15)28(32)33)23-24(30)18-10-3-4-11-19(18)25(31)27(23)34-26(20)22/h1-13,21,29H
InChIKeySKTVIGCIGNFZOO-UHFFFAOYSA-N
XLogP5.31
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 132820070
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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione?
The IUPAC name of 11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione (CID 155803578) is 11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione.
What is the SMILES notation for 11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione?
The canonical SMILES for 11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione is O=C1C2=C(C(=O)c3ccccc31)C(c1cccc([N+](=O)[O-])c1)c1c(c(O)cc3ccccc13)O2.
What is the InChIKey of 11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione?
The InChIKey is SKTVIGCIGNFZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15NO6/c29-20-13-14-6-1-2-9-17(14)22-21(15-7-5-8-16(12-15)28(32)33)23-24(30)18-10-3-4-11-19(18)25(31)27(23)34-26(20)22/h1-13,21,29H.
What are the key properties of 11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione?
11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione has a molecular weight of 449.42 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione is sourced from PubChem (CID 155803578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).