(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C10H15NO6 — CID 11265073

IUPAC(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1/C=C/[N+](=O)[O-]
InChIInChI=1S/C10H15NO6/c1-10(2)16-8-7(14-3)6(4-5-11(12)13)15-9(8)17-10/h4-9H,1-3H3/b5-4+/t6-,7+,8-,9-/m1/s1
InChIKeyNQWRSJJLYIKXOQ-SCOAXKFESA-N
MW245.23 g/mol
LogP0.67
Rot. Bonds3

About (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 11265073) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID11265073
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1/C=C/[N+](=O)[O-]
InChIInChI=1S/C10H15NO6/c1-10(2)16-8-7(14-3)6(4-5-11(12)13)15-9(8)17-10/h4-9H,1-3H3/b5-4+/t6-,7+,8-,9-/m1/s1
InChIKeyNQWRSJJLYIKXOQ-SCOAXKFESA-N
XLogP0.67
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,5R,6S,6aR)-5-[(Z)-2-bromo-2-nitroethenyl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 134921051
(E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one
CID 93476671
(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(Z)-2-phenylethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250818
(3aR,5R,6S,6aR)-6-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250823
(1S,2R,6R,8R,9S)-8-[(E)-2-methoxyethenyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11055259
5-[(E)-2-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethenyl]-1,3-thiazol-2-amine
CID 5384459
(3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 131036326
methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate
CID 100982034
4-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3,2-dioxathiolane 2,2-dioxide
CID 15451350
[(3aR,5R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 90136238
2-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]acetic acid
CID 134892610
(3Z)-3-[(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylidene]-1-phenylpyrrolidine-2,5-dione
CID 5359095

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 11265073) is (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1/C=C/[N+](=O)[O-].
What is the InChIKey of (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is NQWRSJJLYIKXOQ-SCOAXKFESA-N. The full InChI is InChI=1S/C10H15NO6/c1-10(2)16-8-7(14-3)6(4-5-11(12)13)15-9(8)17-10/h4-9H,1-3H3/b5-4+/t6-,7+,8-,9-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 245.23 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 11265073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).