(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate

C26H27NO6 — CID 4213722

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)C12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C26H27NO6/c28-24(32-14-20-8-22(27(29)30)7-19-13-31-16-33-23(19)20)26-11-17-6-18(12-26)10-25(9-17,15-26)21-4-2-1-3-5-21/h1-5,7-8,17-18H,6,9-16H2
InChIKeyGLXLJGCLTAXMIV-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.04
Rot. Bonds5

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate (PubChem CID 4213722) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate
PubChem CID4213722
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)C12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C26H27NO6/c28-24(32-14-20-8-22(27(29)30)7-19-13-31-16-33-23(19)20)26-11-17-6-18(12-26)10-25(9-17,15-26)21-4-2-1-3-5-21/h1-5,7-8,17-18H,6,9-16H2
InChIKeyGLXLJGCLTAXMIV-UHFFFAOYSA-N
XLogP5.04
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate (CID 4213722) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate is O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate?
The InChIKey is GLXLJGCLTAXMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c28-24(32-14-20-8-22(27(29)30)7-19-13-31-16-33-23(19)20)26-11-17-6-18(12-26)10-25(9-17,15-26)21-4-2-1-3-5-21/h1-5,7-8,17-18H,6,9-16H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate is sourced from PubChem (CID 4213722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).