(2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol

C17H23NO4 — CID 162651018

IUPAC(2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc([N+](=O)[O-])cc1)CC2(C)O
InChIInChI=1S/C17H23NO4/c1-11-3-8-14-15(9-11)22-16(10-17(14,2)19)12-4-6-13(7-5-12)18(20)21/h4-7,11,14-16,19H,3,8-10H2,1-2H3/t11-,14-,15-,16-,17?/m1/s1
InChIKeyOPBWRIJLUQYAHJ-QJRZYCHDSA-N
MW305.37 g/mol
LogP3.61
Rot. Bonds2

About (2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol

(2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol (PubChem CID 162651018) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol.

Molecular Properties

Compound Name(2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
PubChem CID162651018
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc([N+](=O)[O-])cc1)CC2(C)O
InChIInChI=1S/C17H23NO4/c1-11-3-8-14-15(9-11)22-16(10-17(14,2)19)12-4-6-13(7-5-12)18(20)21/h4-7,11,14-16,19H,3,8-10H2,1-2H3/t11-,14-,15-,16-,17?/m1/s1
InChIKeyOPBWRIJLUQYAHJ-QJRZYCHDSA-N
XLogP3.61
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The IUPAC name of (2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol (CID 162651018) is (2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol.
What is the SMILES notation for (2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The canonical SMILES for (2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc([N+](=O)[O-])cc1)CC2(C)O.
What is the InChIKey of (2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The InChIKey is OPBWRIJLUQYAHJ-QJRZYCHDSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11-3-8-14-15(9-11)22-16(10-17(14,2)19)12-4-6-13(7-5-12)18(20)21/h4-7,11,14-16,19H,3,8-10H2,1-2H3/t11-,14-,15-,16-,17?/m1/s1.
What are the key properties of (2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
(2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol has a molecular weight of 305.37 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol is sourced from PubChem (CID 162651018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).