(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene

C15H19NO6 — CID 87740235

IUPAC(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
SMILESCCOC(OCC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H]2O[C@H]21
InChIInChI=1S/C15H19NO6/c1-4-19-14(20-5-2)15(3)13-12(21-13)10-8-9(16(17)18)6-7-11(10)22-15/h6-8,12-14H,4-5H2,1-3H3/t12-,13-,15-/m1/s1
InChIKeyMOXAANOCUAPRRZ-UMVBOHGHSA-N
MW309.32 g/mol
LogP2.58
Rot. Bonds6

About (1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene

(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene (PubChem CID 87740235) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is (1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene.

Molecular Properties

Compound Name(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
PubChem CID87740235
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
SMILESCCOC(OCC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H]2O[C@H]21
InChIInChI=1S/C15H19NO6/c1-4-19-14(20-5-2)15(3)13-12(21-13)10-8-9(16(17)18)6-7-11(10)22-15/h6-8,12-14H,4-5H2,1-3H3/t12-,13-,15-/m1/s1
InChIKeyMOXAANOCUAPRRZ-UMVBOHGHSA-N
XLogP2.58
TPSA83.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene?
The IUPAC name of (1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene (CID 87740235) is (1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene.
What is the SMILES notation for (1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene?
The canonical SMILES for (1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene is CCOC(OCC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H]2O[C@H]21.
What is the InChIKey of (1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene?
The InChIKey is MOXAANOCUAPRRZ-UMVBOHGHSA-N. The full InChI is InChI=1S/C15H19NO6/c1-4-19-14(20-5-2)15(3)13-12(21-13)10-8-9(16(17)18)6-7-11(10)22-15/h6-8,12-14H,4-5H2,1-3H3/t12-,13-,15-/m1/s1.
What are the key properties of (1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene?
(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene has a molecular weight of 309.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene is sourced from PubChem (CID 87740235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).