10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one

C20H17NO6 — CID 90677299

IUPAC10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one
SMILESCC1(C)C=Cc2c(c3c4c(c(=O)oc3c3cc([N+](=O)[O-])oc23)CCCC4)O1
InChIInChI=1S/C20H17NO6/c1-20(2)8-7-12-16-13(9-14(25-16)21(23)24)17-15(18(12)27-20)10-5-3-4-6-11(10)19(22)26-17/h7-9H,3-6H2,1-2H3
InChIKeyZHCBQSTVHKLCKS-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.51
Rot. Bonds1

About 10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one

10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one (PubChem CID 90677299) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one.

Molecular Properties

Compound Name10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one
PubChem CID90677299
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one
SMILESCC1(C)C=Cc2c(c3c4c(c(=O)oc3c3cc([N+](=O)[O-])oc23)CCCC4)O1
InChIInChI=1S/C20H17NO6/c1-20(2)8-7-12-16-13(9-14(25-16)21(23)24)17-15(18(12)27-20)10-5-3-4-6-11(10)19(22)26-17/h7-9H,3-6H2,1-2H3
InChIKeyZHCBQSTVHKLCKS-UHFFFAOYSA-N
XLogP4.51
TPSA95.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
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 10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one?
The IUPAC name of 10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one (CID 90677299) is 10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one.
What is the SMILES notation for 10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one?
The canonical SMILES for 10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one is CC1(C)C=Cc2c(c3c4c(c(=O)oc3c3cc([N+](=O)[O-])oc23)CCCC4)O1.
What is the InChIKey of 10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one?
The InChIKey is ZHCBQSTVHKLCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-20(2)8-7-12-16-13(9-14(25-16)21(23)24)17-15(18(12)27-20)10-5-3-4-6-11(10)19(22)26-17/h7-9H,3-6H2,1-2H3.
What are the key properties of 10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one?
10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one has a molecular weight of 367.36 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-4-nitro-5,11,21-trioxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7(12),8,14(19)-hexaen-20-one is sourced from PubChem (CID 90677299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).