13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one

C26H15NO6 — CID 139220239

IUPAC13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
SMILESO=c1oc2ccccc2c2c1C(c1ccc(O)c([N+](=O)[O-])c1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C26H15NO6/c28-19-11-9-15(13-18(19)27(30)31)22-23-16-6-2-1-5-14(16)10-12-21(23)32-25-17-7-3-4-8-20(17)33-26(29)24(22)25/h1-13,22,28H
InChIKeyYCFWRVSWMCXYNK-UHFFFAOYSA-N
MW437.41 g/mol
LogP5.85
Rot. Bonds2

About 13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one

13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one (PubChem CID 139220239) has the molecular formula C26H15NO6 and a molecular weight of 437.41 g/mol. Its IUPAC name is 13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one.

Molecular Properties

Compound Name13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
PubChem CID139220239
Molecular FormulaC26H15NO6
Molecular Weight437.41 g/mol
Exact Mass437.09
IUPAC Name13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
SMILESO=c1oc2ccccc2c2c1C(c1ccc(O)c([N+](=O)[O-])c1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C26H15NO6/c28-19-11-9-15(13-18(19)27(30)31)22-23-16-6-2-1-5-14(16)10-12-21(23)32-25-17-7-3-4-8-20(17)33-26(29)24(22)25/h1-13,22,28H
InChIKeyYCFWRVSWMCXYNK-UHFFFAOYSA-N
XLogP5.85
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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 13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one?
The IUPAC name of 13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one (CID 139220239) is 13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one.
What is the SMILES notation for 13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one?
The canonical SMILES for 13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one is O=c1oc2ccccc2c2c1C(c1ccc(O)c([N+](=O)[O-])c1)c1c(ccc3ccccc13)O2.
What is the InChIKey of 13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one?
The InChIKey is YCFWRVSWMCXYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NO6/c28-19-11-9-15(13-18(19)27(30)31)22-23-16-6-2-1-5-14(16)10-12-21(23)32-25-17-7-3-4-8-20(17)33-26(29)24(22)25/h1-13,22,28H.
What are the key properties of 13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one?
13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one has a molecular weight of 437.41 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-hydroxy-3-nitrophenyl)-2,10-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one is sourced from PubChem (CID 139220239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).