(2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine

C19H27NO4 — CID 11893675

IUPAC(2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
SMILESCCC(CC)[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H27NO4/c1-3-13(4-2)18-16-7-5-6-8-17(16)23-19(24-18)14-9-11-15(12-10-14)20(21)22/h9-13,16-19H,3-8H2,1-2H3/t16-,17+,18+,19+/m1/s1
InChIKeyJZAOGXMHBXOVBR-XWSJACJDSA-N
MW333.43 g/mol
LogP5.00
Rot. Bonds5

About (2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine

(2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine (PubChem CID 11893675) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine.

Molecular Properties

Compound Name(2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
PubChem CID11893675
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
SMILESCCC(CC)[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H27NO4/c1-3-13(4-2)18-16-7-5-6-8-17(16)23-19(24-18)14-9-11-15(12-10-14)20(21)22/h9-13,16-19H,3-8H2,1-2H3/t16-,17+,18+,19+/m1/s1
InChIKeyJZAOGXMHBXOVBR-XWSJACJDSA-N
XLogP5.00
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine 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

(2S,4R,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 11893674
2-(4-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 596509
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7112397
4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane
CID 21049442
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146

Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The IUPAC name of (2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine (CID 11893675) is (2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine.
What is the SMILES notation for (2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The canonical SMILES for (2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine is CCC(CC)[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@H]2CCCC[C@H]21.
What is the InChIKey of (2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
The InChIKey is JZAOGXMHBXOVBR-XWSJACJDSA-N. The full InChI is InChI=1S/C19H27NO4/c1-3-13(4-2)18-16-7-5-6-8-17(16)23-19(24-18)14-9-11-15(12-10-14)20(21)22/h9-13,16-19H,3-8H2,1-2H3/t16-,17+,18+,19+/m1/s1.
What are the key properties of (2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine?
(2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine has a molecular weight of 333.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,4aR,8aS)-2-(4-nitrophenyl)-4-pentan-3-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine is sourced from PubChem (CID 11893675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).