[3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol

C18H17N3O7 — CID 20849827

IUPAC[3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol
SMILESO=[N+]([O-])c1ccc(C2OCC3C(CO)OC(c4ccc([N+](=O)[O-])cc4)N23)cc1
InChIInChI=1S/C18H17N3O7/c22-9-16-15-10-27-17(11-1-5-13(6-2-11)20(23)24)19(15)18(28-16)12-3-7-14(8-4-12)21(25)26/h1-8,15-18,22H,9-10H2
InChIKeySPYGRIMYRVWQQQ-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.29
Rot. Bonds5

About [3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol

[3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol (PubChem CID 20849827) has the molecular formula C18H17N3O7 and a molecular weight of 387.35 g/mol. Its IUPAC name is [3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol.

Molecular Properties

Compound Name[3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol
PubChem CID20849827
Molecular FormulaC18H17N3O7
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Name[3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol
SMILESO=[N+]([O-])c1ccc(C2OCC3C(CO)OC(c4ccc([N+](=O)[O-])cc4)N23)cc1
InChIInChI=1S/C18H17N3O7/c22-9-16-15-10-27-17(11-1-5-13(6-2-11)20(23)24)19(15)18(28-16)12-3-7-14(8-4-12)21(25)26/h1-8,15-18,22H,9-10H2
InChIKeySPYGRIMYRVWQQQ-UHFFFAOYSA-N
XLogP2.29
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol?
The IUPAC name of [3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol (CID 20849827) is [3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol.
What is the SMILES notation for [3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol?
The canonical SMILES for [3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol is O=[N+]([O-])c1ccc(C2OCC3C(CO)OC(c4ccc([N+](=O)[O-])cc4)N23)cc1.
What is the InChIKey of [3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol?
The InChIKey is SPYGRIMYRVWQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7/c22-9-16-15-10-27-17(11-1-5-13(6-2-11)20(23)24)19(15)18(28-16)12-3-7-14(8-4-12)21(25)26/h1-8,15-18,22H,9-10H2.
What are the key properties of [3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol?
[3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol has a molecular weight of 387.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol is sourced from PubChem (CID 20849827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).