(3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C9H15NO6 — CID 134895585

IUPAC(3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESC[C@@H]1OC([N+](=O)[O-])[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H15NO6/c1-4-6-7(16-9(2,3)15-6)5(11)8(14-4)10(12)13/h4-8,11H,1-3H3/t4-,5-,6+,7-,8?/m0/s1
InChIKeyVPAUXEJOGVPKGS-YTWDBIDXSA-N
MW233.22 g/mol
LogP-0.11
Rot. Bonds1

About (3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 134895585) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is (3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID134895585
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Name(3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESC[C@@H]1OC([N+](=O)[O-])[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H15NO6/c1-4-6-7(16-9(2,3)15-6)5(11)8(14-4)10(12)13/h4-8,11H,1-3H3/t4-,5-,6+,7-,8?/m0/s1
InChIKeyVPAUXEJOGVPKGS-YTWDBIDXSA-N
XLogP-0.11
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
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,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol 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

2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,7-diol
CID 14487703
(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
(3aS,4R,6S)-6-methoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 163285390
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(3aS,4R,6R,7R,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 67062942
(3aR,4S,6R,6aR)-4-chloro-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101076376
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
(3aR,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 170400106
(3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 54528686
[(3aS,6R,7R)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] 2,2,2-trichloroethanimidate
CID 130278971
6-amino-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 123986902

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 134895585) is (3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is C[C@@H]1OC([N+](=O)[O-])[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is VPAUXEJOGVPKGS-YTWDBIDXSA-N. The full InChI is InChI=1S/C9H15NO6/c1-4-6-7(16-9(2,3)15-6)5(11)8(14-4)10(12)13/h4-8,11H,1-3H3/t4-,5-,6+,7-,8?/m0/s1.
What are the key properties of (3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 233.22 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 134895585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).