5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol

C16H19NO4 — CID 66861320

IUPAC5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol
SMILESCC1(C)CCc2c(c3c(c(O)c2[N+](=O)[O-])C2CCC3C2)O1
InChIInChI=1S/C16H19NO4/c1-16(2)6-5-10-13(17(19)20)14(18)11-8-3-4-9(7-8)12(11)15(10)21-16/h8-9,18H,3-7H2,1-2H3
InChIKeyVKRKOLYFZFUPMW-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.77
Rot. Bonds1

About 5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol

5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol (PubChem CID 66861320) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol.

Molecular Properties

Compound Name5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol
PubChem CID66861320
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol
SMILESCC1(C)CCc2c(c3c(c(O)c2[N+](=O)[O-])C2CCC3C2)O1
InChIInChI=1S/C16H19NO4/c1-16(2)6-5-10-13(17(19)20)14(18)11-8-3-4-9(7-8)12(11)15(10)21-16/h8-9,18H,3-7H2,1-2H3
InChIKeyVKRKOLYFZFUPMW-UHFFFAOYSA-N
XLogP3.77
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol?
The IUPAC name of 5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol (CID 66861320) is 5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol.
What is the SMILES notation for 5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol?
The canonical SMILES for 5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol is CC1(C)CCc2c(c3c(c(O)c2[N+](=O)[O-])C2CCC3C2)O1.
What is the InChIKey of 5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol?
The InChIKey is VKRKOLYFZFUPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2)6-5-10-13(17(19)20)14(18)11-8-3-4-9(7-8)12(11)15(10)21-16/h8-9,18H,3-7H2,1-2H3.
What are the key properties of 5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol?
5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol has a molecular weight of 289.33 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-9-nitro-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-ol is sourced from PubChem (CID 66861320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).