(3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C18H26NO9P — CID 15111666

IUPAC(3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCOP(=O)(OC)C(C[N+](=O)[O-])[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C18H26NO9P/c1-18(2)27-16-15(25-11-12-8-6-5-7-9-12)14(26-17(16)28-18)13(10-19(20)21)29(22,23-3)24-4/h5-9,13-17H,10-11H2,1-4H3/t13?,14-,15+,16-,17-/m1/s1
InChIKeyJIEJFZVZBQVTMT-SLUKUZTOSA-N
MW431.38 g/mol
LogP2.58
Rot. Bonds9

About (3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 15111666) has the molecular formula C18H26NO9P and a molecular weight of 431.38 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID15111666
Molecular FormulaC18H26NO9P
Molecular Weight431.38 g/mol
Exact Mass431.13
IUPAC Name(3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCOP(=O)(OC)C(C[N+](=O)[O-])[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C18H26NO9P/c1-18(2)27-16-15(25-11-12-8-6-5-7-9-12)14(26-17(16)28-18)13(10-19(20)21)29(22,23-3)24-4/h5-9,13-17H,10-11H2,1-4H3/t13?,14-,15+,16-,17-/m1/s1
InChIKeyJIEJFZVZBQVTMT-SLUKUZTOSA-N
XLogP2.58
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 15111666) is (3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is COP(=O)(OC)C(C[N+](=O)[O-])[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is JIEJFZVZBQVTMT-SLUKUZTOSA-N. The full InChI is InChI=1S/C18H26NO9P/c1-18(2)27-16-15(25-11-12-8-6-5-7-9-12)14(26-17(16)28-18)13(10-19(20)21)29(22,23-3)24-4/h5-9,13-17H,10-11H2,1-4H3/t13?,14-,15+,16-,17-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 431.38 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-5-(1-dimethoxyphosphoryl-2-nitroethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 15111666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).