[(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate

C15H21N3O15 — CID 14693833

IUPAC[(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
SMILESO=C(CC[N+](=O)[O-])OC[C@H]1O[C@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13+,14-,15-/m1/s1
InChIKeyCNURKUNYCXCBEK-VIPIRZDLSA-N
MW483.34 g/mol
LogP-2.57
Rot. Bonds13

About [(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate

[(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate (PubChem CID 14693833) has the molecular formula C15H21N3O15 and a molecular weight of 483.34 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
PubChem CID14693833
Molecular FormulaC15H21N3O15
Molecular Weight483.34 g/mol
Exact Mass483.10
IUPAC Name[(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
SMILESO=C(CC[N+](=O)[O-])OC[C@H]1O[C@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13+,14-,15-/m1/s1
InChIKeyCNURKUNYCXCBEK-VIPIRZDLSA-N
XLogP-2.57
TPSA258.01 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.34
LogP ≤ 5-2.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate (CID 14693833) is [(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate is O=C(CC[N+](=O)[O-])OC[C@H]1O[C@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate?
The InChIKey is CNURKUNYCXCBEK-VIPIRZDLSA-N. The full InChI is InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13+,14-,15-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate?
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate has a molecular weight of 483.34 g/mol, XLogP of -2.57, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate is sourced from PubChem (CID 14693833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).