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

C12H13NO5 — CID 87740902

IUPAC(1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
SMILESCOC[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H]2O[C@H]21
InChIInChI=1S/C12H13NO5/c1-12(6-16-2)11-10(17-11)8-5-7(13(14)15)3-4-9(8)18-12/h3-5,10-11H,6H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyGBPRQFXAMSDDRT-IJLUTSLNSA-N
MW251.24 g/mol
LogP1.83
Rot. Bonds3

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

(1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene (PubChem CID 87740902) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene.

Molecular Properties

Compound Name(1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
PubChem CID87740902
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
SMILESCOC[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H]2O[C@H]21
InChIInChI=1S/C12H13NO5/c1-12(6-16-2)11-10(17-11)8-5-7(13(14)15)3-4-9(8)18-12/h3-5,10-11H,6H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyGBPRQFXAMSDDRT-IJLUTSLNSA-N
XLogP1.83
TPSA74.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-(dimethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 18351946
(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 11673226
(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740235
(1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]
CID 129405569
2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 19982682
(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
CID 10637786
4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one
CID 19888561
6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene
CID 14896382
5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione
CID 11224372
2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium
CID 22156936
2,2-bis(methoxymethyl)-6-nitrochromen-3-ol
CID 142629975
4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 18351891

Frequently Asked Questions

What is the IUPAC name of (1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene?
The IUPAC name of (1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene (CID 87740902) is (1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene.
What is the SMILES notation for (1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene?
The canonical SMILES for (1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene is COC[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H]2O[C@H]21.
What is the InChIKey of (1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene?
The InChIKey is GBPRQFXAMSDDRT-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H13NO5/c1-12(6-16-2)11-10(17-11)8-5-7(13(14)15)3-4-9(8)18-12/h3-5,10-11H,6H2,1-2H3/t10-,11-,12-/m1/s1.
What are the key properties of (1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene?
(1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene has a molecular weight of 251.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene is sourced from PubChem (CID 87740902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).