(6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene

C22H23NO5 — CID 51506353

IUPAC(6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene
SMILESCC1(C)Oc2ccc3c(c2O1)[C@@H]1CCCC[C@@H]1O[C@@H]3c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H23NO5/c1-22(2)27-18-11-10-16-19(21(18)28-22)15-8-3-4-9-17(15)26-20(16)13-6-5-7-14(12-13)23(24)25/h5-7,10-12,15,17,20H,3-4,8-9H2,1-2H3/t15-,17+,20-/m1/s1
InChIKeyTVXJXQLIRDPFDY-OXFYSEKESA-N
MW381.43 g/mol
LogP5.25
Rot. Bonds2

About (6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene

(6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene (PubChem CID 51506353) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene.

Molecular Properties

Compound Name(6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene
PubChem CID51506353
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene
SMILESCC1(C)Oc2ccc3c(c2O1)[C@@H]1CCCC[C@@H]1O[C@@H]3c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H23NO5/c1-22(2)27-18-11-10-16-19(21(18)28-22)15-8-3-4-9-17(15)26-20(16)13-6-5-7-14(12-13)23(24)25/h5-7,10-12,15,17,20H,3-4,8-9H2,1-2H3/t15-,17+,20-/m1/s1
InChIKeyTVXJXQLIRDPFDY-OXFYSEKESA-N
XLogP5.25
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene?
The IUPAC name of (6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene (CID 51506353) is (6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene.
What is the SMILES notation for (6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene?
The canonical SMILES for (6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene is CC1(C)Oc2ccc3c(c2O1)[C@@H]1CCCC[C@@H]1O[C@@H]3c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene?
The InChIKey is TVXJXQLIRDPFDY-OXFYSEKESA-N. The full InChI is InChI=1S/C22H23NO5/c1-22(2)27-18-11-10-16-19(21(18)28-22)15-8-3-4-9-17(15)26-20(16)13-6-5-7-14(12-13)23(24)25/h5-7,10-12,15,17,20H,3-4,8-9H2,1-2H3/t15-,17+,20-/m1/s1.
What are the key properties of (6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene?
(6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene has a molecular weight of 381.43 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS,11aS)-2,2-dimethyl-6-(3-nitrophenyl)-7a,8,9,10,11,11a-hexahydro-6H-[1,3]benzodioxolo[6,7-c]chromene is sourced from PubChem (CID 51506353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).